6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide

C30H23N5O2 — CID 167613030

IUPAC6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1ccc2nc(-c3ccccc3)c(C(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)n2n1
InChIInChI=1S/C30H23N5O2/c1-19-16-17-25-31-27(21-12-6-3-7-13-21)28(35(25)34-19)30(37)33-29-24(36)18-22-14-8-9-15-23(22)26(32-29)20-10-4-2-5-11-20/h2-17,29H,18H2,1H3,(H,33,37)/t29-/m1/s1
InChIKeyLILMWMBQTPXCSH-GDLZYMKVSA-N
MW485.55 g/mol
LogP4.42
Rot. Bonds4

About 6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide

6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 167613030) has the molecular formula C30H23N5O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID167613030
Molecular FormulaC30H23N5O2
Molecular Weight485.55 g/mol
Exact Mass485.19
IUPAC Name6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1ccc2nc(-c3ccccc3)c(C(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)n2n1
InChIInChI=1S/C30H23N5O2/c1-19-16-17-25-31-27(21-12-6-3-7-13-21)28(35(25)34-19)30(37)33-29-24(36)18-22-14-8-9-15-23(22)26(32-29)20-10-4-2-5-11-20/h2-17,29H,18H2,1H3,(H,33,37)/t29-/m1/s1
InChIKeyLILMWMBQTPXCSH-GDLZYMKVSA-N
XLogP4.42
TPSA88.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]-3,5-dihydro-2-benzazepin-4-one
CID 153008370
1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one
CID 159400397
N-[(6-methyl-2-phenylimidazo[1,2-b]pyridazin-3-yl)methyl]acetamide
CID 10707880
1-[[1-(cyclopropylmethyl)-3-morpholin-4-ylpyrazole-4-carbonyl]amino]-3-(4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl)thiourea
CID 146874256
tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate
CID 167680112
(2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 159552877
(3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157260100
(3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 153125318
(2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 147036786
(3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 158710492
(2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide
CID 148983210
(3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 160915471

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide (CID 167613030) is 6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide is Cc1ccc2nc(-c3ccccc3)c(C(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)n2n1.
What is the InChIKey of 6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is LILMWMBQTPXCSH-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H23N5O2/c1-19-16-17-25-31-27(21-12-6-3-7-13-21)28(35(25)34-19)30(37)33-29-24(36)18-22-14-8-9-15-23(22)26(32-29)20-10-4-2-5-11-20/h2-17,29H,18H2,1H3,(H,33,37)/t29-/m1/s1.
What are the key properties of 6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide?
6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 485.55 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 167613030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).