tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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

C31H32ClF2N7O4 — CID 164839986

IUPACtert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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
SMILESCc1ncnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4cccc(F)c4F)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C31H32ClF2N7O4/c1-15(2)23-25(16(3)35-14-36-23)41-28-20-26(21(32)24(37-28)18-8-7-9-19(33)22(18)34)44-13-17-12-39(30(43)45-31(4,5)6)10-11-40(17)27(20)38-29(41)42/h7-9,14-15,17H,10-13H2,1-6H3/t17-/m1/s1
InChIKeyKCAMOGPWEDZAAJ-QGZVFWFLSA-N
MW640.09 g/mol
LogP5.42
Rot. Bonds3

About tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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

tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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 (PubChem CID 164839986) has the molecular formula C31H32ClF2N7O4 and a molecular weight of 640.09 g/mol. Its IUPAC name is tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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.

Molecular Properties

Compound Nametert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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
PubChem CID164839986
Molecular FormulaC31H32ClF2N7O4
Molecular Weight640.09 g/mol
Exact Mass639.22
IUPAC Nametert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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
SMILESCc1ncnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4cccc(F)c4F)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C31H32ClF2N7O4/c1-15(2)23-25(16(3)35-14-36-23)41-28-20-26(21(32)24(37-28)18-8-7-9-19(33)22(18)34)44-13-17-12-39(30(43)45-31(4,5)6)10-11-40(17)27(20)38-29(41)42/h7-9,14-15,17H,10-13H2,1-6H3/t17-/m1/s1
InChIKeyKCAMOGPWEDZAAJ-QGZVFWFLSA-N
XLogP5.42
TPSA115.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.09
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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 with MolForge

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Related Compounds

19-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-11-oxa-1,4,6,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
CID 156295430
20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10,10,17-trifluoro-3-propan-2-yl-8,12-dioxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 156295446
US20240043448, Example 70
CID 156295457
US20240043448, Example 87
CID 156295613
6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235351
6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235354
(3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235427
tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146254423
tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 151681531
tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 153292665
(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 155260957
(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-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 155260985

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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?
The IUPAC name of tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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 (CID 164839986) is tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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.
What is the SMILES notation for tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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?
The canonical SMILES for tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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 is Cc1ncnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4cccc(F)c4F)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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?
The InChIKey is KCAMOGPWEDZAAJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H32ClF2N7O4/c1-15(2)23-25(16(3)35-14-36-23)41-28-20-26(21(32)24(37-28)18-8-7-9-19(33)22(18)34)44-13-17-12-39(30(43)45-31(4,5)6)10-11-40(17)27(20)38-29(41)42/h7-9,14-15,17H,10-13H2,1-6H3/t17-/m1/s1.
What are the key properties of tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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?
tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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 has a molecular weight of 640.09 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-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 is sourced from PubChem (CID 164839986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).