3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide

C23H25N3O3 — CID 93061790

IUPAC3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)c1
InChIInChI=1S/C23H25N3O3/c1-2-12-24-21(27)17-8-5-7-16(14-17)15-26-19-10-4-3-9-18(19)22(28)25-13-6-11-20(25)23(26)29/h3-5,7-10,14,20H,2,6,11-13,15H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyYMWXYGJLFNFDRQ-HXUWFJFHSA-N
MW391.47 g/mol
LogP2.98
Rot. Bonds5

About 3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide

3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide (PubChem CID 93061790) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide
PubChem CID93061790
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)c1
InChIInChI=1S/C23H25N3O3/c1-2-12-24-21(27)17-8-5-7-16(14-17)15-26-19-10-4-3-9-18(19)22(28)25-13-6-11-20(25)23(26)29/h3-5,7-10,14,20H,2,6,11-13,15H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyYMWXYGJLFNFDRQ-HXUWFJFHSA-N
XLogP2.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide 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-[(4-ethylphenyl)methyl]benzamide
CID 93062171
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopentylbenzamide
CID 93061744
3-[[(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 93062147
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 93062120
3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 53031574
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 93061702
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(3-chlorophenyl)methyl]benzamide
CID 93062077
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 93061748
N-[1-(3,4-dimethylphenyl)ethyl]-3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 53031641
N-[(2,4-dimethoxyphenyl)methyl]-3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 53031555
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 93061794
3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 53031573

Frequently Asked Questions

What is the IUPAC name of 3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide (CID 93061790) is 3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)c1.
What is the InChIKey of 3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide?
The InChIKey is YMWXYGJLFNFDRQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-2-12-24-21(27)17-8-5-7-16(14-17)15-26-19-10-4-3-9-18(19)22(28)25-13-6-11-20(25)23(26)29/h3-5,7-10,14,20H,2,6,11-13,15H2,1H3,(H,24,27)/t20-/m1/s1.
What are the key properties of 3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide?
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide has a molecular weight of 391.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide is sourced from PubChem (CID 93061790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).