14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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

C32H30ClF2N5O4 — CID 165159313

IUPAC14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)OCCC2C1
InChIInChI=1S/C32H30ClF2N5O4/c1-5-21(42)38-12-13-39-18(15-38)10-14-44-30-24-29(25(33)23(26(30)35)22-19(34)7-6-8-20(22)41)40(32(43)37-31(24)39)28-17(4)9-11-36-27(28)16(2)3/h5-9,11,16,18,41H,1,10,12-15H2,2-4H3
InChIKeyYSMWDFHSOBPAEC-UHFFFAOYSA-N
MW622.07 g/mol
LogP5.50
Rot. Bonds4

About 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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

14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 165159313) has the molecular formula C32H30ClF2N5O4 and a molecular weight of 622.07 g/mol. Its IUPAC name is 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 Name14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 CID165159313
Molecular FormulaC32H30ClF2N5O4
Molecular Weight622.07 g/mol
Exact Mass621.20
IUPAC Name14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)OCCC2C1
InChIInChI=1S/C32H30ClF2N5O4/c1-5-21(42)38-12-13-39-18(15-38)10-14-44-30-24-29(25(33)23(26(30)35)22-19(34)7-6-8-20(22)41)40(32(43)37-31(24)39)28-17(4)9-11-36-27(28)16(2)3/h5-9,11,16,18,41H,1,10,12-15H2,2-4H3
InChIKeyYSMWDFHSOBPAEC-UHFFFAOYSA-N
XLogP5.50
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.07
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 165159313) is 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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(Cl)c(-c5c(O)cccc5F)c(F)c(c34)OCCC2C1.
What is the InChIKey of 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 YSMWDFHSOBPAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N5O4/c1-5-21(42)38-12-13-39-18(15-38)10-14-44-30-24-29(25(33)23(26(30)35)22-19(34)7-6-8-20(22)41)40(32(43)37-31(24)39)28-17(4)9-11-36-27(28)16(2)3/h5-9,11,16,18,41H,1,10,12-15H2,2-4H3.
What are the key properties of 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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?
14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 622.07 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 165159313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).