(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

C21H23BrFN3O — CID 177228392

IUPAC(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
SMILESO=C(Nc1ccc(F)cc1)N1CCCN2CC[C@H](c3ccc(Br)cc3)[C@@H]2C1
InChIInChI=1S/C21H23BrFN3O/c22-16-4-2-15(3-5-16)19-10-13-25-11-1-12-26(14-20(19)25)21(27)24-18-8-6-17(23)7-9-18/h2-9,19-20H,1,10-14H2,(H,24,27)/t19-,20+/m1/s1
InChIKeyZULRMVCZDQTXGB-UXHICEINSA-N
MW432.34 g/mol
LogP4.68
Rot. Bonds2

About (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

(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 (PubChem CID 177228392) has the molecular formula C21H23BrFN3O and a molecular weight of 432.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177228392
Molecular FormulaC21H23BrFN3O
Molecular Weight432.34 g/mol
Exact Mass431.10
IUPAC Name(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
SMILESO=C(Nc1ccc(F)cc1)N1CCCN2CC[C@H](c3ccc(Br)cc3)[C@@H]2C1
InChIInChI=1S/C21H23BrFN3O/c22-16-4-2-15(3-5-16)19-10-13-25-11-1-12-26(14-20(19)25)21(27)24-18-8-6-17(23)7-9-18/h2-9,19-20H,1,10-14H2,(H,24,27)/t19-,20+/m1/s1
InChIKeyZULRMVCZDQTXGB-UXHICEINSA-N
XLogP4.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(9R,9aR)-9-(4-bromophenyl)-N-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 177228317
(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
(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-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
(3S)-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 7333045
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 58866847
N-(4-bromophenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185073
3-amino-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 62068743
3-(2-aminoethyl)-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 63766361
(3S)-3-N-(4-fluorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9070375
4-amino-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 16773171

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(F)cc1)N1CCCN2CC[C@H](c3ccc(Br)cc3)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is ZULRMVCZDQTXGB-UXHICEINSA-N. The full InChI is InChI=1S/C21H23BrFN3O/c22-16-4-2-15(3-5-16)19-10-13-25-11-1-12-26(14-20(19)25)21(27)24-18-8-6-17(23)7-9-18/h2-9,19-20H,1,10-14H2,(H,24,27)/t19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.34 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177228392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).