9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one

C31H29ClF2N6O3 — CID 168823808

IUPAC9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c4c(c(Cl)cc23)-c2c(ncc(F)c2F)CO4)[C@@H](C)C1
InChIInChI=1S/C31H29ClF2N6O3/c1-6-22(41)38-9-10-39(17(5)13-38)30-18-11-19(32)23-24-21(36-12-20(33)25(24)34)14-43-29(23)28(18)40(31(42)37-30)27-16(4)7-8-35-26(27)15(2)3/h6-8,11-12,15,17H,1,9-10,13-14H2,2-5H3/t17-/m0/s1
InChIKeyYBXXXQSNPWVEOY-KRWDZBQOSA-N
MW607.06 g/mol
LogP5.32
Rot. Bonds4

About 9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one

9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one (PubChem CID 168823808) has the molecular formula C31H29ClF2N6O3 and a molecular weight of 607.06 g/mol. Its IUPAC name is 9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one.

Molecular Properties

Compound Name9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one
PubChem CID168823808
Molecular FormulaC31H29ClF2N6O3
Molecular Weight607.06 g/mol
Exact Mass606.20
IUPAC Name9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c4c(c(Cl)cc23)-c2c(ncc(F)c2F)CO4)[C@@H](C)C1
InChIInChI=1S/C31H29ClF2N6O3/c1-6-22(41)38-9-10-39(17(5)13-38)30-18-11-19(32)23-24-21(36-12-20(33)25(24)34)14-43-29(23)28(18)40(31(42)37-30)27-16(4)7-8-35-26(27)15(2)3/h6-8,11-12,15,17H,1,9-10,13-14H2,2-5H3/t17-/m0/s1
InChIKeyYBXXXQSNPWVEOY-KRWDZBQOSA-N
XLogP5.32
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.06
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one with MolForge

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Related Compounds

11-chloro-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one
CID 168823802
5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one
CID 168823887
19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-one
CID 168823819
9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one
CID 168823787
19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one
CID 168823862
11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(5-propan-2-ylpyrimidin-4-yl)-6H-isochromeno[4,3-h]quinazolin-3-one
CID 168823770
12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one
CID 168823880
6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 164811488
4-(3-tert-butylpyrazin-2-yl)-11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one
CID 168823918
6-fluoro-7-(6-fluoro-2-hydroxy-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235769
11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one
CID 168823775
6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 168724813

Frequently Asked Questions

What is the IUPAC name of 9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one?
The IUPAC name of 9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one (CID 168823808) is 9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one.
What is the SMILES notation for 9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one?
The canonical SMILES for 9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c4c(c(Cl)cc23)-c2c(ncc(F)c2F)CO4)[C@@H](C)C1.
What is the InChIKey of 9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one?
The InChIKey is YBXXXQSNPWVEOY-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H29ClF2N6O3/c1-6-22(41)38-9-10-39(17(5)13-38)30-18-11-19(32)23-24-21(36-12-20(33)25(24)34)14-43-29(23)28(18)40(31(42)37-30)27-16(4)7-8-35-26(27)15(2)3/h6-8,11-12,15,17H,1,9-10,13-14H2,2-5H3/t17-/m0/s1.
What are the key properties of 9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one?
9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one has a molecular weight of 607.06 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one is sourced from PubChem (CID 168823808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).