N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide

C17H20N4O4 — CID 11941687

IUPACN-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide
SMILESO=C1Nc2ccccc2C(=O)N2CC[C@H](NC(=O)N3CCOCC3)[C@@H]12
InChIInChI=1S/C17H20N4O4/c22-15-14-13(19-17(24)20-7-9-25-10-8-20)5-6-21(14)16(23)11-3-1-2-4-12(11)18-15/h1-4,13-14H,5-10H2,(H,18,22)(H,19,24)/t13-,14-/m0/s1
InChIKeyCNLPZICIPKLPCL-KBPBESRZSA-N
MW344.37 g/mol
LogP0.26
Rot. Bonds1

About N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide

N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide (PubChem CID 11941687) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide
PubChem CID11941687
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC NameN-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide
SMILESO=C1Nc2ccccc2C(=O)N2CC[C@H](NC(=O)N3CCOCC3)[C@@H]12
InChIInChI=1S/C17H20N4O4/c22-15-14-13(19-17(24)20-7-9-25-10-8-20)5-6-21(14)16(23)11-3-1-2-4-12(11)18-15/h1-4,13-14H,5-10H2,(H,18,22)(H,19,24)/t13-,14-/m0/s1
InChIKeyCNLPZICIPKLPCL-KBPBESRZSA-N
XLogP0.26
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide with MolForge

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Related Compounds

4-[[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
CID 11941416
(6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 11941410
N-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
CID 11941465
1-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea
CID 11941467
N-[(6aS,7S)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941858
N-[2-(1,3-benzodioxol-5-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 73148084
4-[(2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)amino]-4-oxobutanoic acid
CID 73148948
N-[2-(4-chlorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 73148116
N-[(6aS,7S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941497
N-[(6aS,7S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
CID 11941496
N-[(6aS,7R)-2-(2,4-difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide
CID 162811227
N-[6,11-dioxo-2-(2-phenylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]pyrazine-2-carboxamide
CID 73148185

Frequently Asked Questions

What is the IUPAC name of N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide (CID 11941687) is N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide is O=C1Nc2ccccc2C(=O)N2CC[C@H](NC(=O)N3CCOCC3)[C@@H]12.
What is the InChIKey of N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide?
The InChIKey is CNLPZICIPKLPCL-KBPBESRZSA-N. The full InChI is InChI=1S/C17H20N4O4/c22-15-14-13(19-17(24)20-7-9-25-10-8-20)5-6-21(14)16(23)11-3-1-2-4-12(11)18-15/h1-4,13-14H,5-10H2,(H,18,22)(H,19,24)/t13-,14-/m0/s1.
What are the key properties of N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide?
N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,7S)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]morpholine-4-carboxamide is sourced from PubChem (CID 11941687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).