(7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C28H27F2N5O3 — CID 167585434

IUPAC(7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(nc(-c4c(O)cccc4F)c(F)c31)OC[C@@H]1CCCCN21
InChIInChI=1S/C28H27F2N5O3/c1-14(2)22-24(15(3)10-11-31-22)35-25-20-26(33-28(35)37)34-12-5-4-7-16(34)13-38-27(20)32-23(21(25)30)19-17(29)8-6-9-18(19)36/h6,8-11,14,16,36H,4-5,7,12-13H2,1-3H3/t16-/m0/s1
InChIKeyNAJNMVRMZVUURW-INIZCTEOSA-N
MW519.55 g/mol
LogP5.01
Rot. Bonds3

About (7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

(7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 167585434) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is (7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name(7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID167585434
Molecular FormulaC28H27F2N5O3
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Name(7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(nc(-c4c(O)cccc4F)c(F)c31)OC[C@@H]1CCCCN21
InChIInChI=1S/C28H27F2N5O3/c1-14(2)22-24(15(3)10-11-31-22)35-25-20-26(33-28(35)37)34-12-5-4-7-16(34)13-38-27(20)32-23(21(25)30)19-17(29)8-6-9-18(19)36/h6,8-11,14,16,36H,4-5,7,12-13H2,1-3H3/t16-/m0/s1
InChIKeyNAJNMVRMZVUURW-INIZCTEOSA-N
XLogP5.01
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one with MolForge

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Related Compounds

(7R)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167600854
(7R)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167577252
benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
CID 165159638
tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167621435
(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate
CID 167578884
13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxo-5-prop-2-enoyl-9λ4-thia-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-10,17-dione;13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 167645087
11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 164840004
(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 164839815
12,14-difluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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 165158755
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
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
11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165159458

Frequently Asked Questions

What is the IUPAC name of (7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of (7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 167585434) is (7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for (7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for (7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(nc(-c4c(O)cccc4F)c(F)c31)OC[C@@H]1CCCCN21.
What is the InChIKey of (7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is NAJNMVRMZVUURW-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-14(2)22-24(15(3)10-11-31-22)35-25-20-26(33-28(35)37)34-12-5-4-7-16(34)13-38-27(20)32-23(21(25)30)19-17(29)8-6-9-18(19)36/h6,8-11,14,16,36H,4-5,7,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
(7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 519.55 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 167585434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).