(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

C24H30BrN5O2 — CID 177228317

IUPAC(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
SMILESO=C(Nc1ccc(N2CCOCC2)nc1)N1CCCN2CC[C@H](c3ccc(Br)cc3)[C@@H]2C1
InChIInChI=1S/C24H30BrN5O2/c25-19-4-2-18(3-5-19)21-8-11-28-9-1-10-30(17-22(21)28)24(31)27-20-6-7-23(26-16-20)29-12-14-32-15-13-29/h2-7,16,21-22H,1,8-15,17H2,(H,27,31)/t21-,22+/m1/s1
InChIKeyBGWILXGGFIHFJL-YADHBBJMSA-N
MW500.44 g/mol
LogP3.78
Rot. Bonds3

About (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

(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 (PubChem CID 177228317) has the molecular formula C24H30BrN5O2 and a molecular weight of 500.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177228317
Molecular FormulaC24H30BrN5O2
Molecular Weight500.44 g/mol
Exact Mass499.16
IUPAC Name(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
SMILESO=C(Nc1ccc(N2CCOCC2)nc1)N1CCCN2CC[C@H](c3ccc(Br)cc3)[C@@H]2C1
InChIInChI=1S/C24H30BrN5O2/c25-19-4-2-18(3-5-19)21-8-11-28-9-1-10-30(17-22(21)28)24(31)27-20-6-7-23(26-16-20)29-12-14-32-15-13-29/h2-7,16,21-22H,1,8-15,17H2,(H,27,31)/t21-,22+/m1/s1
InChIKeyBGWILXGGFIHFJL-YADHBBJMSA-N
XLogP3.78
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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
3-hydroxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxamide
CID 53499809
5-bromo-2-chloro-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 34442516
(2S)-2-ethyl-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide
CID 94146426
2-(4-bromophenoxy)-N-(6-morpholin-4-yl-3-pyridinyl)propanamide
CID 24590426
(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
1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 47162241
N-(6-piperidin-1-yl-3-pyridinyl)oxane-4-carboxamide
CID 30179936
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide
CID 145256911
N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43699902
3-[(6-morpholin-4-yl-3-pyridinyl)amino]-3-oxopropanoic acid
CID 62229953
2,2-dimethyl-N-(6-morpholin-4-yl-3-pyridinyl)propanamide
CID 11391397

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(N2CCOCC2)nc1)N1CCCN2CC[C@H](c3ccc(Br)cc3)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is BGWILXGGFIHFJL-YADHBBJMSA-N. The full InChI is InChI=1S/C24H30BrN5O2/c25-19-4-2-18(3-5-19)21-8-11-28-9-1-10-30(17-22(21)28)24(31)27-20-6-7-23(26-16-20)29-12-14-32-15-13-29/h2-7,16,21-22H,1,8-15,17H2,(H,27,31)/t21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.44 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177228317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).