5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide

C29H28FN5O2 — CID 142640141

IUPAC5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cc(-c2ncccc2C(=O)N2Cc3ccc(CN(C)C)n3Cc3ccccc32)cc1C(N)=O
InChIInChI=1S/C29H28FN5O2/c1-18-24(28(31)36)13-20(14-25(18)30)27-23(8-6-12-32-27)29(37)35-17-22-11-10-21(16-33(2)3)34(22)15-19-7-4-5-9-26(19)35/h4-14H,15-17H2,1-3H3,(H2,31,36)
InChIKeyNSLDTYKBFIJCMK-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.37
Rot. Bonds5

About 5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide

5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide (PubChem CID 142640141) has the molecular formula C29H28FN5O2 and a molecular weight of 497.57 g/mol. Its IUPAC name is 5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide.

Molecular Properties

Compound Name5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide
PubChem CID142640141
Molecular FormulaC29H28FN5O2
Molecular Weight497.57 g/mol
Exact Mass497.22
IUPAC Name5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cc(-c2ncccc2C(=O)N2Cc3ccc(CN(C)C)n3Cc3ccccc32)cc1C(N)=O
InChIInChI=1S/C29H28FN5O2/c1-18-24(28(31)36)13-20(14-25(18)30)27-23(8-6-12-32-27)29(37)35-17-22-11-10-21(16-33(2)3)34(22)15-19-7-4-5-9-26(19)35/h4-14H,15-17H2,1-3H3,(H2,31,36)
InChIKeyNSLDTYKBFIJCMK-UHFFFAOYSA-N
XLogP4.37
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide?
The IUPAC name of 5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide (CID 142640141) is 5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide.
What is the SMILES notation for 5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide?
The canonical SMILES for 5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide is Cc1c(F)cc(-c2ncccc2C(=O)N2Cc3ccc(CN(C)C)n3Cc3ccccc32)cc1C(N)=O.
What is the InChIKey of 5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide?
The InChIKey is NSLDTYKBFIJCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2/c1-18-24(28(31)36)13-20(14-25(18)30)27-23(8-6-12-32-27)29(37)35-17-22-11-10-21(16-33(2)3)34(22)15-19-7-4-5-9-26(19)35/h4-14H,15-17H2,1-3H3,(H2,31,36).
What are the key properties of 5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide?
5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide has a molecular weight of 497.57 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide is sourced from PubChem (CID 142640141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).