N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide

C18H16BrN3O4 — CID 3496154

IUPACN-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide
SMILESO=C(NC1CCN2C(=O)c3cc(Br)ccc3NC(=O)C2C1)c1ccco1
InChIInChI=1S/C18H16BrN3O4/c19-10-3-4-13-12(8-10)18(25)22-6-5-11(9-14(22)16(23)21-13)20-17(24)15-2-1-7-26-15/h1-4,7-8,11,14H,5-6,9H2,(H,20,24)(H,21,23)
InChIKeyLSGIKBRBQSMLHN-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.40
Rot. Bonds2

About N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide

N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide (PubChem CID 3496154) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide
PubChem CID3496154
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC NameN-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide
SMILESO=C(NC1CCN2C(=O)c3cc(Br)ccc3NC(=O)C2C1)c1ccco1
InChIInChI=1S/C18H16BrN3O4/c19-10-3-4-13-12(8-10)18(25)22-6-5-11(9-14(22)16(23)21-13)20-17(24)15-2-1-7-26-15/h1-4,7-8,11,14H,5-6,9H2,(H,20,24)(H,21,23)
InChIKeyLSGIKBRBQSMLHN-UHFFFAOYSA-N
XLogP2.40
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide with MolForge

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Related Compounds

N-[2-(2-fluorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 73149198
N-[(6aS,8S)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 26763486
N-[(6aS,8S)-6,11-dioxo-2-phenyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 11941588
N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 9424299
1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea
CID 9424317
N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 11865863
2-amino-4-(furan-2-yl)-N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]benzamide
CID 5020360
N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
CID 3288986
N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide
CID 7051206
N-[2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide
CID 3675744
N-[2-[2-(3-nitrophenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 3779227
2-[[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]carbamoyl]benzoic acid
CID 3754489

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide?
The IUPAC name of N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide (CID 3496154) is N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide.
What is the SMILES notation for N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide?
The canonical SMILES for N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide is O=C(NC1CCN2C(=O)c3cc(Br)ccc3NC(=O)C2C1)c1ccco1.
What is the InChIKey of N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide?
The InChIKey is LSGIKBRBQSMLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c19-10-3-4-13-12(8-10)18(25)22-6-5-11(9-14(22)16(23)21-13)20-17(24)15-2-1-7-26-15/h1-4,7-8,11,14H,5-6,9H2,(H,20,24)(H,21,23).
What are the key properties of N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide?
N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide has a molecular weight of 418.25 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide is sourced from PubChem (CID 3496154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).