11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

C25H14ClF2N3O2 — CID 25218378

IUPAC11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cnc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C25H14ClF2N3O2/c1-12-4-5-19-16(7-12)20-15-3-2-6-29-24(15)33-25(32)23(20)31(19)11-13-10-30-18-9-14(27)8-17(28)21(18)22(13)26/h2-10H,11H2,1H3
InChIKeyYDEJWNYCLHNZJD-UHFFFAOYSA-N
MW461.86 g/mol
LogP6.13
Rot. Bonds2

About 11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (PubChem CID 25218378) has the molecular formula C25H14ClF2N3O2 and a molecular weight of 461.86 g/mol. Its IUPAC name is 11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.

Molecular Properties

Compound Name11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
PubChem CID25218378
Molecular FormulaC25H14ClF2N3O2
Molecular Weight461.86 g/mol
Exact Mass461.07
IUPAC Name11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cnc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C25H14ClF2N3O2/c1-12-4-5-19-16(7-12)20-15-3-2-6-29-24(15)33-25(32)23(20)31(19)11-13-10-30-18-9-14(27)8-17(28)21(18)22(13)26/h2-10H,11H2,1H3
InChIKeyYDEJWNYCLHNZJD-UHFFFAOYSA-N
XLogP6.13
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.86
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The IUPAC name of 11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (CID 25218378) is 11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.
What is the SMILES notation for 11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The canonical SMILES for 11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is Cc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cnc2cc(F)cc(F)c2c1Cl.
What is the InChIKey of 11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The InChIKey is YDEJWNYCLHNZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF2N3O2/c1-12-4-5-19-16(7-12)20-15-3-2-6-29-24(15)33-25(32)23(20)31(19)11-13-10-30-18-9-14(27)8-17(28)21(18)22(13)26/h2-10H,11H2,1H3.
What are the key properties of 11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one has a molecular weight of 461.86 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-chloro-5,7-difluoroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is sourced from PubChem (CID 25218378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).