(9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

C22H25BrFN3O2 — CID 177228366

IUPAC(9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCN3CC[C@H](c4ccc(Br)cc4)[C@@H]3C2)c(F)c1
InChIInChI=1S/C22H25BrFN3O2/c1-29-17-7-8-20(19(24)13-17)25-22(28)27-11-2-10-26-12-9-18(21(26)14-27)15-3-5-16(23)6-4-15/h3-8,13,18,21H,2,9-12,14H2,1H3,(H,25,28)/t18-,21+/m1/s1
InChIKeyUQXRNNUENXAZIK-NQIIRXRSSA-N
MW462.36 g/mol
LogP4.69
Rot. Bonds3

About (9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

(9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 177228366) has the molecular formula C22H25BrFN3O2 and a molecular weight of 462.36 g/mol. Its IUPAC name is (9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name(9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID177228366
Molecular FormulaC22H25BrFN3O2
Molecular Weight462.36 g/mol
Exact Mass461.11
IUPAC Name(9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCN3CC[C@H](c4ccc(Br)cc4)[C@@H]3C2)c(F)c1
InChIInChI=1S/C22H25BrFN3O2/c1-29-17-7-8-20(19(24)13-17)25-22(28)27-11-2-10-26-12-9-18(21(26)14-27)15-3-5-16(23)6-4-15/h3-8,13,18,21H,2,9-12,14H2,1H3,(H,25,28)/t18-,21+/m1/s1
InChIKeyUQXRNNUENXAZIK-NQIIRXRSSA-N
XLogP4.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

(9R,9aR)-9-(4-bromophenyl)-N-(4-fluorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 177228392
(4S,9R,9aR)-9-(4-bromophenyl)-4-hydroxy-N-(4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 177228328
N-(4-bromo-2-fluorophenyl)-4-(4-methoxybenzoyl)piperidine-1-carboxamide
CID 112824480
N-(2-fluoro-5-methoxyphenyl)azepane-1-carboxamide
CID 115687770
(3R)-1-[(2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120687
N-(2-fluoro-4-methoxyphenyl)-4-prop-2-enylpiperazine-1-carboxamide
CID 72872160
N-(2-bromo-5-methoxyphenyl)piperidine-1-carboxamide
CID 79156264
methyl 1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78915679
(3S)-3-amino-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide
CID 125179914
1-[[4-(difluoromethoxy)-2-fluorophenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122092940
(3S)-3-acetamido-N-(2-fluoro-4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 95322997
(10S,10aR)-9-amino-10-(4-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-3,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocine-2-carboxamide
CID 146449219

Frequently Asked Questions

What is the IUPAC name of (9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of (9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (CID 177228366) is (9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for (9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for (9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is COc1ccc(NC(=O)N2CCCN3CC[C@H](c4ccc(Br)cc4)[C@@H]3C2)c(F)c1.
What is the InChIKey of (9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is UQXRNNUENXAZIK-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H25BrFN3O2/c1-29-17-7-8-20(19(24)13-17)25-22(28)27-11-2-10-26-12-9-18(21(26)14-27)15-3-5-16(23)6-4-15/h3-8,13,18,21H,2,9-12,14H2,1H3,(H,25,28)/t18-,21+/m1/s1.
What are the key properties of (9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
(9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 462.36 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,9aR)-9-(4-bromophenyl)-N-(2-fluoro-4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 177228366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).