(7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C27H25ClF2N6O2 — CID 167558807

IUPAC(7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESCc1ncnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4cccc(F)c4F)nc31)OC[C@H]1CCCCN21
InChIInChI=1S/C27H25ClF2N6O2/c1-13(2)21-23(14(3)31-12-32-21)36-26-18-24(19(28)22(33-26)16-8-6-9-17(29)20(16)30)38-11-15-7-4-5-10-35(15)25(18)34-27(36)37/h6,8-9,12-13,15H,4-5,7,10-11H2,1-3H3/t15-/m1/s1
InChIKeyHXVJAXAQZYRXBA-OAHLLOKOSA-N
MW538.99 g/mol
LogP5.35
Rot. Bonds3

About (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

(7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 167558807) has the molecular formula C27H25ClF2N6O2 and a molecular weight of 538.99 g/mol. Its IUPAC name is (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

Compound Name(7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
PubChem CID167558807
Molecular FormulaC27H25ClF2N6O2
Molecular Weight538.99 g/mol
Exact Mass538.17
IUPAC Name(7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESCc1ncnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4cccc(F)c4F)nc31)OC[C@H]1CCCCN21
InChIInChI=1S/C27H25ClF2N6O2/c1-13(2)21-23(14(3)31-12-32-21)36-26-18-24(19(28)22(33-26)16-8-6-9-17(29)20(16)30)38-11-15-7-4-5-10-35(15)25(18)34-27(36)37/h6,8-9,12-13,15H,4-5,7,10-11H2,1-3H3/t15-/m1/s1
InChIKeyHXVJAXAQZYRXBA-OAHLLOKOSA-N
XLogP5.35
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one with MolForge

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Related Compounds

(7R)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-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 167649130
(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-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 167573873
tert-butyl (7R)-11-chloro-15-(4-cyclopropyl-6-methylpyrimidin-5-yl)-12-(2,3-difluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
CID 164839885
(7S)-11-chloro-12-(2-fluorophenyl)-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 167584337
tert-butyl (7R)-11-chloro-15-(4-cyclopropyl-6-methylpyrimidin-5-yl)-12-(2,3-difluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-cyclopropyl-6-methylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-cyclopropylpyrimidin-5-yl)-12-(2,3-difluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-cyclopropylpyrimidin-5-yl)-12-(2,3-difluorophenyl)-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;(2,3-difluorophenyl)boronic acid
CID 167608968
(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-[2-methyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-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 164839945
(7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-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 164840124
(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
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-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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 167705625
(7R)-11-chloro-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 164839701
(7S)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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 164839960

Frequently Asked Questions

What is the IUPAC name of (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The IUPAC name of (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 167558807) is (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.
What is the SMILES notation for (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The canonical SMILES for (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is Cc1ncnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4cccc(F)c4F)nc31)OC[C@H]1CCCCN21.
What is the InChIKey of (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The InChIKey is HXVJAXAQZYRXBA-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H25ClF2N6O2/c1-13(2)21-23(14(3)31-12-32-21)36-26-18-24(19(28)22(33-26)16-8-6-9-17(29)20(16)30)38-11-15-7-4-5-10-35(15)25(18)34-27(36)37/h6,8-9,12-13,15H,4-5,7,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
(7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 538.99 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 167558807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).