1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea

C24H24N4O4 — CID 163172881

IUPAC1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1
InChIInChI=1S/C24H24N4O4/c1-2-11-25-24(32)26-17-13-21-22(30)27-20-10-7-16(12-19(20)23(31)28(21)14-17)4-3-15-5-8-18(29)9-6-15/h2-10,12,17,21,29H,1,11,13-14H2,(H,27,30)(H2,25,26,32)/t17-,21-/m1/s1
InChIKeyWCAUXLLTNFNNQK-DYESRHJHSA-N
MW432.48 g/mol
LogP2.58
Rot. Bonds5

About 1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea

1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea (PubChem CID 163172881) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea
PubChem CID163172881
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1
InChIInChI=1S/C24H24N4O4/c1-2-11-25-24(32)26-17-13-21-22(30)27-20-10-7-16(12-19(20)23(31)28(21)14-17)4-3-15-5-8-18(29)9-6-15/h2-10,12,17,21,29H,1,11,13-14H2,(H,27,30)(H2,25,26,32)/t17-,21-/m1/s1
InChIKeyWCAUXLLTNFNNQK-DYESRHJHSA-N
XLogP2.58
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[(6aS,8S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 25390662
1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea
CID 9424317
8-hydroxy-2-[2-(4-hydroxyphenyl)ethenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148285
N-[(6aS,8S)-2-[2-(4-tert-butylphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-(methylamino)acetamide
CID 163126594
N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
CID 40781694
N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide
CID 4658226
N-[(6aR,8R)-2-bromo-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 163134323
N-[2-[2-(3-nitrophenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 3779227
(6aS,7S)-2-[2-(4-hydroxyphenyl)ethenyl]-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 163152634
3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide
CID 3760489
N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
CID 7128131
7-amino-2-[2-(4-hydroxyphenyl)ethenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148188

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea (CID 163172881) is 1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea is C=CCNC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1.
What is the InChIKey of 1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea?
The InChIKey is WCAUXLLTNFNNQK-DYESRHJHSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-2-11-25-24(32)26-17-13-21-22(30)27-20-10-7-16(12-19(20)23(31)28(21)14-17)4-3-15-5-8-18(29)9-6-15/h2-10,12,17,21,29H,1,11,13-14H2,(H,27,30)(H2,25,26,32)/t17-,21-/m1/s1.
What are the key properties of 1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea?
1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea has a molecular weight of 432.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea is sourced from PubChem (CID 163172881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).