(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

C22H26BrN3O3 — CID 177228328

IUPAC(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
SMILESCOc1ccc(NC(=O)N2C[C@@H](O)CN3CC[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C22H26BrN3O3/c1-29-19-8-6-17(7-9-19)24-22(28)26-13-18(27)12-25-11-10-20(21(25)14-26)15-2-4-16(23)5-3-15/h2-9,18,20-21,27H,10-14H2,1H3,(H,24,28)/t18-,20+,21-/m0/s1
InChIKeyDWCFPSKGRTWLJJ-TYPHKJRUSA-N
MW460.37 g/mol
LogP3.52
Rot. Bonds3

About (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

(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 (PubChem CID 177228328) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177228328
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name(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
SMILESCOc1ccc(NC(=O)N2C[C@@H](O)CN3CC[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C22H26BrN3O3/c1-29-19-8-6-17(7-9-19)24-22(28)26-13-18(27)12-25-11-10-20(21(25)14-26)15-2-4-16(23)5-3-15/h2-9,18,20-21,27H,10-14H2,1H3,(H,24,28)/t18-,20+,21-/m0/s1
InChIKeyDWCFPSKGRTWLJJ-TYPHKJRUSA-N
XLogP3.52
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
(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
(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
(8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 135338280
(3S)-3-hydroxy-N-[4-(4-methoxyphenyl)sulfanylphenyl]pyrrolidine-1-carboxamide
CID 124567707
[10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate
CID 135338352
(10S)-9-(4-bromophenyl)-3-[(dimethylamino)methyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 135338345
(3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide
CID 129353014
N-(4-hydroxyphenyl)-4-(4-methoxyphenyl)piperidine-1-carboxamide
CID 71166547
4-cyclopropyl-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 47455403
(9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide
CID 170100156
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(NC(=O)N2C[C@@H](O)CN3CC[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1.
What is the InChIKey of (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?
The InChIKey is DWCFPSKGRTWLJJ-TYPHKJRUSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-29-19-8-6-17(7-9-19)24-22(28)26-13-18(27)12-25-11-10-20(21(25)14-26)15-2-4-16(23)5-3-15/h2-9,18,20-21,27H,10-14H2,1H3,(H,24,28)/t18-,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177228328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).