N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide

C28H24FN3O3 — CID 57032462

IUPACN-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide
SMILESCOc1cc(NC(=O)c2cccc(F)c2C)ccc1C(=O)N1CCc2cccn2-c2ccccc21
InChIInChI=1S/C28H24FN3O3/c1-18-21(8-5-9-23(18)29)27(33)30-19-12-13-22(26(17-19)35-2)28(34)32-16-14-20-7-6-15-31(20)24-10-3-4-11-25(24)32/h3-13,15,17H,14,16H2,1-2H3,(H,30,33)
InChIKeyXIOKWSMQVCHERB-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.39
Rot. Bonds4

About N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide

N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide (PubChem CID 57032462) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide
PubChem CID57032462
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC NameN-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide
SMILESCOc1cc(NC(=O)c2cccc(F)c2C)ccc1C(=O)N1CCc2cccn2-c2ccccc21
InChIInChI=1S/C28H24FN3O3/c1-18-21(8-5-9-23(18)29)27(33)30-19-12-13-22(26(17-19)35-2)28(34)32-16-14-20-7-6-15-31(20)24-10-3-4-11-25(24)32/h3-13,15,17H,14,16H2,1-2H3,(H,30,33)
InChIKeyXIOKWSMQVCHERB-UHFFFAOYSA-N
XLogP5.39
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide
CID 57280730
2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
CID 22405190
2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 57071075
2,4-dichloro-N-[4-(4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)-3-methoxyphenyl]benzamide
CID 18924889
N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 70061668
N-(4-fluoro-3-methoxyphenyl)-2-hydroxybenzamide
CID 114840033
N-(3,4-dimethoxyphenyl)-2-(2-oxopyrrolidin-1-yl)benzamide
CID 17428588
N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-2-fluorobenzamide
CID 112505411
N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide
CID 18917221
2-fluoro-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]benzamide
CID 46487214
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]-2-fluorobenzamide
CID 112505896
N-(4-fluoro-3-methoxyphenyl)-2-sulfanylbenzamide
CID 107036539

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide?
The IUPAC name of N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide (CID 57032462) is N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide?
The canonical SMILES for N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide is COc1cc(NC(=O)c2cccc(F)c2C)ccc1C(=O)N1CCc2cccn2-c2ccccc21.
What is the InChIKey of N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide?
The InChIKey is XIOKWSMQVCHERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-18-21(8-5-9-23(18)29)27(33)30-19-12-13-22(26(17-19)35-2)28(34)32-16-14-20-7-6-15-31(20)24-10-3-4-11-25(24)32/h3-13,15,17H,14,16H2,1-2H3,(H,30,33).
What are the key properties of N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide?
N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide has a molecular weight of 469.52 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide is sourced from PubChem (CID 57032462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).