13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

C33H33ClF2N6O3 — CID 165159748

About 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (PubChem CID 165159748) has the molecular formula C33H33ClF2N6O3 and a molecular weight of 635.12 g/mol. Its IUPAC name is 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.

Molecular Properties

• Compound Name: 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
• PubChem CID: 165159748
• Molecular Formula: C33H33ClF2N6O3
• Molecular Weight: 635.12 g/mol
• Exact Mass: 634.23
• IUPAC Name: 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5Cl)c(F)c(c34)N(C)CCC2C1
• InChI: InChI=1S/C33H33ClF2N6O3/c1-6-22(44)40-14-15-41-19(16-40)11-13-39(5)30-25-31(27(36)24(26(30)35)23-20(34)8-7-9-21(23)43)42(33(45)38-32(25)41)29-18(4)10-12-37-28(29)17(2)3/h6-10,12,17,19,43H,1,11,13-16H2,2-5H3
• InChIKey: SGCAUWQCNAKUGS-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 94.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.12
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?

The IUPAC name of 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (CID 165159748) is 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.

What is the SMILES notation for 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?

The canonical SMILES for 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5Cl)c(F)c(c34)N(C)CCC2C1.

What is the InChIKey of 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?

The InChIKey is SGCAUWQCNAKUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N6O3/c1-6-22(44)40-14-15-41-19(16-40)11-13-39(5)30-25-31(27(36)24(26(30)35)23-20(34)8-7-9-21(23)43)42(33(45)38-32(25)41)29-18(4)10-12-37-28(29)17(2)3/h6-10,12,17,19,43H,1,11,13-16H2,2-5H3.

What are the key properties of 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?

13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one has a molecular weight of 635.12 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is sourced from PubChem (CID 165159748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).