(7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one

C34H31ClFN5O3 — CID 58636583

IUPAC(7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one
SMILESO=C1C(Cc2ccncc2)Cc2c(cc(Cl)c3[nH]ncc23)C[C@H]1CC(=O)N1CCC(c2cc3cccc(F)c3[nH]c2=O)CC1
InChIInChI=1S/C34H31ClFN5O3/c35-28-16-22-13-24(33(43)23(12-19-4-8-37-9-5-19)15-25(22)27-18-38-40-32(27)28)17-30(42)41-10-6-20(7-11-41)26-14-21-2-1-3-29(36)31(21)39-34(26)44/h1-5,8-9,14,16,18,20,23-24H,6-7,10-13,15,17H2,(H,38,40)(H,39,44)/t23?,24-/m0/s1
InChIKeyZHAWAQVSYZQVFT-CGAIIQECSA-N
MW612.11 g/mol
LogP5.53
Rot. Bonds5

About (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one

(7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one (PubChem CID 58636583) has the molecular formula C34H31ClFN5O3 and a molecular weight of 612.11 g/mol. Its IUPAC name is (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one.

Molecular Properties

Compound Name(7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one
PubChem CID58636583
Molecular FormulaC34H31ClFN5O3
Molecular Weight612.11 g/mol
Exact Mass611.21
IUPAC Name(7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one
SMILESO=C1C(Cc2ccncc2)Cc2c(cc(Cl)c3[nH]ncc23)C[C@H]1CC(=O)N1CCC(c2cc3cccc(F)c3[nH]c2=O)CC1
InChIInChI=1S/C34H31ClFN5O3/c35-28-16-22-13-24(33(43)23(12-19-4-8-37-9-5-19)15-25(22)27-18-38-40-32(27)28)17-30(42)41-10-6-20(7-11-41)26-14-21-2-1-3-29(36)31(21)39-34(26)44/h1-5,8-9,14,16,18,20,23-24H,6-7,10-13,15,17H2,(H,38,40)(H,39,44)/t23?,24-/m0/s1
InChIKeyZHAWAQVSYZQVFT-CGAIIQECSA-N
XLogP5.53
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.11
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one with MolForge

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Related Compounds

(7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 11979245
(12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
CID 143228091
4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 68825527
4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 66686521
4-chloro-7-[2-[4-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)piperidin-1-yl]-2-oxoethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 91521446
2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
CID 59732056
methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate
CID 59731975
4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carbaldehyde
CID 143577325
(12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
CID 143576997
(2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal
CID 143577193
N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide
CID 11978656
N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide
CID 59006351

Frequently Asked Questions

What is the IUPAC name of (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one?
The IUPAC name of (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one (CID 58636583) is (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one.
What is the SMILES notation for (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one?
The canonical SMILES for (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one is O=C1C(Cc2ccncc2)Cc2c(cc(Cl)c3[nH]ncc23)C[C@H]1CC(=O)N1CCC(c2cc3cccc(F)c3[nH]c2=O)CC1.
What is the InChIKey of (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one?
The InChIKey is ZHAWAQVSYZQVFT-CGAIIQECSA-N. The full InChI is InChI=1S/C34H31ClFN5O3/c35-28-16-22-13-24(33(43)23(12-19-4-8-37-9-5-19)15-25(22)27-18-38-40-32(27)28)17-30(42)41-10-6-20(7-11-41)26-14-21-2-1-3-29(36)31(21)39-34(26)44/h1-5,8-9,14,16,18,20,23-24H,6-7,10-13,15,17H2,(H,38,40)(H,39,44)/t23?,24-/m0/s1.
What are the key properties of (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one?
(7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one has a molecular weight of 612.11 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one is sourced from PubChem (CID 58636583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).