(4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one

C20H17BrN4O2 — CID 170172617

IUPAC(4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one
SMILESCC(=O)CN1C(=O)CC[C@@H]2N=C(c3ccccn3)c3cc(Br)ccc3N=C21
InChIInChI=1S/C20H17BrN4O2/c1-12(26)11-25-18(27)8-7-17-20(25)24-15-6-5-13(21)10-14(15)19(23-17)16-4-2-3-9-22-16/h2-6,9-10,17H,7-8,11H2,1H3/t17-/m0/s1
InChIKeyCIZRZUVRSNRDEK-KRWDZBQOSA-N
MW425.29 g/mol
LogP3.31
Rot. Bonds3

About (4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one

(4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one (PubChem CID 170172617) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is (4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one.

Molecular Properties

Compound Name(4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one
PubChem CID170172617
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC Name(4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one
SMILESCC(=O)CN1C(=O)CC[C@@H]2N=C(c3ccccn3)c3cc(Br)ccc3N=C21
InChIInChI=1S/C20H17BrN4O2/c1-12(26)11-25-18(27)8-7-17-20(25)24-15-6-5-13(21)10-14(15)19(23-17)16-4-2-3-9-22-16/h2-6,9-10,17H,7-8,11H2,1H3/t17-/m0/s1
InChIKeyCIZRZUVRSNRDEK-KRWDZBQOSA-N
XLogP3.31
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate
CID 54203391
(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazine
CID 12612400
methyl 3-(8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)propanoate
CID 135305403
methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262782
7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
CID 23332714
2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride
CID 19866
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 71509510
1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate
CID 175391818
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide
CID 153438295
4-O-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl butanedioate
CID 170176743
(4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 71142572
3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid
CID 142727975

Frequently Asked Questions

What is the IUPAC name of (4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one?
The IUPAC name of (4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one (CID 170172617) is (4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one.
What is the SMILES notation for (4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one?
The canonical SMILES for (4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one is CC(=O)CN1C(=O)CC[C@@H]2N=C(c3ccccn3)c3cc(Br)ccc3N=C21.
What is the InChIKey of (4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one?
The InChIKey is CIZRZUVRSNRDEK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c1-12(26)11-25-18(27)8-7-17-20(25)24-15-6-5-13(21)10-14(15)19(23-17)16-4-2-3-9-22-16/h2-6,9-10,17H,7-8,11H2,1H3/t17-/m0/s1.
What are the key properties of (4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one?
(4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one has a molecular weight of 425.29 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one is sourced from PubChem (CID 170172617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).