4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide

C23H23N3O3 — CID 93061603

IUPAC4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H23N3O3/c27-21(24-17-11-12-17)16-9-7-15(8-10-16)14-26-19-5-2-1-4-18(19)22(28)25-13-3-6-20(25)23(26)29/h1-2,4-5,7-10,17,20H,3,6,11-14H2,(H,24,27)/t20-/m0/s1
InChIKeyVXXUEWDYSITCMM-FQEVSTJZSA-N
MW389.45 g/mol
LogP2.73
Rot. Bonds4

About 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide

4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide (PubChem CID 93061603) has the molecular formula C23H23N3O3 and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide
PubChem CID93061603
Molecular FormulaC23H23N3O3
Molecular Weight389.45 g/mol
Exact Mass389.17
IUPAC Name4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H23N3O3/c27-21(24-17-11-12-17)16-9-7-15(8-10-16)14-26-19-5-2-1-4-18(19)22(28)25-13-3-6-20(25)23(26)29/h1-2,4-5,7-10,17,20H,3,6,11-14H2,(H,24,27)/t20-/m0/s1
InChIKeyVXXUEWDYSITCMM-FQEVSTJZSA-N
XLogP2.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide with MolForge

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Related Compounds

3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopentylbenzamide
CID 93061744
N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 50829922
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 93062036
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 93061561
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 53031548
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53031527
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[2-[benzyl(methyl)amino]ethyl]benzamide
CID 93062041
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 93061572
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 50829901
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 93061590
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide
CID 93061577

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide (CID 93061603) is 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide?
The InChIKey is VXXUEWDYSITCMM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-21(24-17-11-12-17)16-9-7-15(8-10-16)14-26-19-5-2-1-4-18(19)22(28)25-13-3-6-20(25)23(26)29/h1-2,4-5,7-10,17,20H,3,6,11-14H2,(H,24,27)/t20-/m0/s1.
What are the key properties of 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide?
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide has a molecular weight of 389.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 93061603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).