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

C32H31ClFN5O5 — CID 165159891

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

12-chloro-13-(2,6-dihydroxyphenyl)-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (PubChem CID 165159891) has the molecular formula C32H31ClFN5O5 and a molecular weight of 620.08 g/mol. Its IUPAC name is 12-chloro-13-(2,6-dihydroxyphenyl)-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.

Molecular Properties

• Compound Name: 12-chloro-13-(2,6-dihydroxyphenyl)-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
• PubChem CID: 165159891
• Molecular Formula: C32H31ClFN5O5
• Molecular Weight: 620.08 g/mol
• Exact Mass: 619.20
• IUPAC Name: 12-chloro-13-(2,6-dihydroxyphenyl)-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[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)cccc5O)c(Cl)c(c34)OCCC2C1
• InChI: InChI=1S/C32H31ClFN5O5/c1-5-21(42)37-12-13-38-18(15-37)10-14-44-30-24-29(26(34)23(25(30)33)22-19(40)7-6-8-20(22)41)39(32(43)36-31(24)38)28-17(4)9-11-35-27(28)16(2)3/h5-9,11,16,18,40-41H,1,10,12-15H2,2-4H3
• InChIKey: MUUSVPKZTMLQTM-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.08
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 12-chloro-13-(2,6-dihydroxyphenyl)-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (CID 165159891) is 12-chloro-13-(2,6-dihydroxyphenyl)-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.

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

The canonical SMILES for 12-chloro-13-(2,6-dihydroxyphenyl)-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[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)cccc5O)c(Cl)c(c34)OCCC2C1.

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

The InChIKey is MUUSVPKZTMLQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN5O5/c1-5-21(42)37-12-13-38-18(15-37)10-14-44-30-24-29(26(34)23(25(30)33)22-19(40)7-6-8-20(22)41)39(32(43)36-31(24)38)28-17(4)9-11-35-27(28)16(2)3/h5-9,11,16,18,40-41H,1,10,12-15H2,2-4H3.

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

12-chloro-13-(2,6-dihydroxyphenyl)-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one has a molecular weight of 620.08 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-13-(2,6-dihydroxyphenyl)-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is sourced from PubChem (CID 165159891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).