2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide

C35H32ClF2N5O5 — CID 166055769

IUPAC2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide
SMILESC=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(N)=O)cccc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C35H32ClF2N5O5/c1-6-25(45)41-15-23-34(47)40(5)32-31(42(23)14-17(41)4)20-13-21(36)26(27-22(37)11-8-12-24(27)44)28(38)30(20)43(35(32)48)29-18(16(2)3)9-7-10-19(29)33(39)46/h6-13,16-17,23,44H,1,14-15H2,2-5H3,(H2,39,46)
InChIKeyRAHLJROMQKHHDC-UHFFFAOYSA-N
MW676.12 g/mol
LogP5.09
Rot. Bonds5

About 2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide

2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide (PubChem CID 166055769) has the molecular formula C35H32ClF2N5O5 and a molecular weight of 676.12 g/mol. Its IUPAC name is 2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide
PubChem CID166055769
Molecular FormulaC35H32ClF2N5O5
Molecular Weight676.12 g/mol
Exact Mass675.21
IUPAC Name2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide
SMILESC=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(N)=O)cccc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C35H32ClF2N5O5/c1-6-25(45)41-15-23-34(47)40(5)32-31(42(23)14-17(41)4)20-13-21(36)26(27-22(37)11-8-12-24(27)44)28(38)30(20)43(35(32)48)29-18(16(2)3)9-7-10-19(29)33(39)46/h6-13,16-17,23,44H,1,14-15H2,2-5H3,(H2,39,46)
InChIKeyRAHLJROMQKHHDC-UHFFFAOYSA-N
XLogP5.09
TPSA129.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.12
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide with MolForge

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Related Compounds

amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium
CID 166056567
16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 166056112
bis((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);(4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167597188
12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 166056159
(4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167617944
(4R,7R)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409859
16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;17-chloro-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 167672206
(4R,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-12-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409929
17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
CID 166055801
4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
CID 166055760
14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166055839
14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-9-carbonitrile
CID 166056302

Frequently Asked Questions

What is the IUPAC name of 2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide?
The IUPAC name of 2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide (CID 166055769) is 2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide.
What is the SMILES notation for 2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide?
The canonical SMILES for 2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(N)=O)cccc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide?
The InChIKey is RAHLJROMQKHHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClF2N5O5/c1-6-25(45)41-15-23-34(47)40(5)32-31(42(23)14-17(41)4)20-13-21(36)26(27-22(37)11-8-12-24(27)44)28(38)30(20)43(35(32)48)29-18(16(2)3)9-7-10-19(29)33(39)46/h6-13,16-17,23,44H,1,14-15H2,2-5H3,(H2,39,46).
What are the key properties of 2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide?
2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide has a molecular weight of 676.12 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide is sourced from PubChem (CID 166055769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).