1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one

C33H34ClF2N5O3 — CID 167204200

About 1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one

1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one (PubChem CID 167204200) has the molecular formula C33H34ClF2N5O3 and a molecular weight of 622.12 g/mol. Its IUPAC name is 1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one
• PubChem CID: 167204200
• Molecular Formula: C33H34ClF2N5O3
• Molecular Weight: 622.12 g/mol
• Exact Mass: 621.23
• IUPAC Name: 1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2COC3=C(c4cc(F)c(-c5cc(N)ccc5Cl)c(F)c4N(c4c(C)ccnc4C(C)C)C3O)N2CC1C
• InChI: InChI=1S/C33H34ClF2N5O3/c1-6-25(42)39-14-20-15-44-32-31(40(20)13-18(39)5)22-12-24(35)26(21-11-19(37)7-8-23(21)34)27(36)30(22)41(33(32)43)29-17(4)9-10-38-28(29)16(2)3/h6-12,16,18,20,33,43H,1,13-15,37H2,2-5H3
• InChIKey: JSYNYXAZUJKKTL-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.12
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one (CID 167204200) is 1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one is C=CC(=O)N1CC2COC3=C(c4cc(F)c(-c5cc(N)ccc5Cl)c(F)c4N(c4c(C)ccnc4C(C)C)C3O)N2CC1C.

What is the InChIKey of 1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one?

The InChIKey is JSYNYXAZUJKKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF2N5O3/c1-6-25(42)39-14-20-15-44-32-31(40(20)13-18(39)5)22-12-24(35)26(21-11-19(37)7-8-23(21)34)27(36)30(22)41(33(32)43)29-17(4)9-10-38-28(29)16(2)3/h6-12,16,18,20,33,43H,1,13-15,37H2,2-5H3.

What are the key properties of 1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one?

1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one has a molecular weight of 622.12 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one is sourced from PubChem (CID 167204200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).