16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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

C35H35ClF2N6O4 — CID 166055960

IUPAC16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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
SMILESC=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(N(C)C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C35H35ClF2N6O4/c1-8-25(46)42-16-23-34(47)41(7)33-31(43(23)15-18(42)4)19-14-20(36)26(27-21(37)10-9-11-24(27)45)28(38)30(19)44(35(33)48)32-22(40(5)6)12-13-39-29(32)17(2)3/h8-14,17-18,23,45H,1,15-16H2,2-7H3
InChIKeyQRTLAUBJWVXYDN-UHFFFAOYSA-N
MW677.15 g/mol
LogP5.45
Rot. Bonds5

About 16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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

16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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 (PubChem CID 166055960) has the molecular formula C35H35ClF2N6O4 and a molecular weight of 677.15 g/mol. Its IUPAC name is 16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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.

Molecular Properties

Compound Name16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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
PubChem CID166055960
Molecular FormulaC35H35ClF2N6O4
Molecular Weight677.15 g/mol
Exact Mass676.24
IUPAC Name16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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
SMILESC=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(N(C)C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C35H35ClF2N6O4/c1-8-25(46)42-16-23-34(47)41(7)33-31(43(23)15-18(42)4)19-14-20(36)26(27-21(37)10-9-11-24(27)45)28(38)30(19)44(35(33)48)32-22(40(5)6)12-13-39-29(32)17(2)3/h8-14,17-18,23,45H,1,15-16H2,2-7H3
InChIKeyQRTLAUBJWVXYDN-UHFFFAOYSA-N
XLogP5.45
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.15
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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?
The IUPAC name of 16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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 166055960) is 16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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.
What is the SMILES notation for 16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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?
The canonical SMILES for 16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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 is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(N(C)C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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?
The InChIKey is QRTLAUBJWVXYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF2N6O4/c1-8-25(46)42-16-23-34(47)41(7)33-31(43(23)15-18(42)4)19-14-20(36)26(27-21(37)10-9-11-24(27)45)28(38)30(19)44(35(33)48)32-22(40(5)6)12-13-39-29(32)17(2)3/h8-14,17-18,23,45H,1,15-16H2,2-7H3.
What are the key properties of 16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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?
16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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 has a molecular weight of 677.15 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-12-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-14-fluoro-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 is sourced from PubChem (CID 166055960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).