16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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

C38H38ClF2N5O4 — CID 166055703

IUPAC16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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
SMILESC=CC(=O)N1CC2C(=O)N(C3CC(C)C3)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C38H38ClF2N5O4/c1-7-28(48)43-17-26-37(49)45(22-13-19(4)14-22)36-35(44(26)16-21(43)6)23-15-24(39)29(30-25(40)9-8-10-27(30)47)31(41)34(23)46(38(36)50)33-20(5)11-12-42-32(33)18(2)3/h7-12,15,18-19,21-22,26,47H,1,13-14,16-17H2,2-6H3
InChIKeyCIAYLTNSCWURHS-UHFFFAOYSA-N
MW702.20 g/mol
LogP6.86
Rot. Bonds5

About 16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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-9-(3-methylcyclobutyl)-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 (PubChem CID 166055703) has the molecular formula C38H38ClF2N5O4 and a molecular weight of 702.20 g/mol. Its IUPAC name is 16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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.

Molecular Properties

Compound Name16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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
PubChem CID166055703
Molecular FormulaC38H38ClF2N5O4
Molecular Weight702.20 g/mol
Exact Mass701.26
IUPAC Name16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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
SMILESC=CC(=O)N1CC2C(=O)N(C3CC(C)C3)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C38H38ClF2N5O4/c1-7-28(48)43-17-26-37(49)45(22-13-19(4)14-22)36-35(44(26)16-21(43)6)23-15-24(39)29(30-25(40)9-8-10-27(30)47)31(41)34(23)46(38(36)50)33-20(5)11-12-42-32(33)18(2)3/h7-12,15,18-19,21-22,26,47H,1,13-14,16-17H2,2-6H3
InChIKeyCIAYLTNSCWURHS-UHFFFAOYSA-N
XLogP6.86
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.20
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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?
The IUPAC name of 16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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 166055703) is 16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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.
What is the SMILES notation for 16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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?
The canonical SMILES for 16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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 is C=CC(=O)N1CC2C(=O)N(C3CC(C)C3)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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?
The InChIKey is CIAYLTNSCWURHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClF2N5O4/c1-7-28(48)43-17-26-37(49)45(22-13-19(4)14-22)36-35(44(26)16-21(43)6)23-15-24(39)29(30-25(40)9-8-10-27(30)47)31(41)34(23)46(38(36)50)33-20(5)11-12-42-32(33)18(2)3/h7-12,15,18-19,21-22,26,47H,1,13-14,16-17H2,2-6H3.
What are the key properties of 16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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-9-(3-methylcyclobutyl)-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 has a molecular weight of 702.20 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(3-methylcyclobutyl)-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 is sourced from PubChem (CID 166055703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).