1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea

C24H26N4O4 — CID 26763207

IUPAC1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1CCN2C(=O)c3cc(/C=C/c4ccc(O)cc4)ccc3NC(=O)[C@H]12
InChIInChI=1S/C24H26N4O4/c1-14(2)25-24(32)27-20-11-12-28-21(20)22(30)26-19-10-7-16(13-18(19)23(28)31)4-3-15-5-8-17(29)9-6-15/h3-10,13-14,20-21,29H,11-12H2,1-2H3,(H,26,30)(H2,25,27,32)/b4-3+/t20-,21-/m0/s1
InChIKeyFBIOLFHWJJYTKL-OFOPBTFPSA-N
MW434.50 g/mol
LogP2.81
Rot. Bonds4

About 1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea

1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea (PubChem CID 26763207) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea
PubChem CID26763207
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1CCN2C(=O)c3cc(/C=C/c4ccc(O)cc4)ccc3NC(=O)[C@H]12
InChIInChI=1S/C24H26N4O4/c1-14(2)25-24(32)27-20-11-12-28-21(20)22(30)26-19-10-7-16(13-18(19)23(28)31)4-3-15-5-8-17(29)9-6-15/h3-10,13-14,20-21,29H,11-12H2,1-2H3,(H,26,30)(H2,25,27,32)/b4-3+/t20-,21-/m0/s1
InChIKeyFBIOLFHWJJYTKL-OFOPBTFPSA-N
XLogP2.81
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea with MolForge

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Related Compounds

4-[[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
CID 11941533
N-[(6aS,7R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide
CID 163149003
N-[(6aS,7S)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]pyrazine-2-carboxamide
CID 162807401
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
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-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 11941512
(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
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
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
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-[(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,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

Frequently Asked Questions

What is the IUPAC name of 1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea (CID 26763207) is 1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@H]1CCN2C(=O)c3cc(/C=C/c4ccc(O)cc4)ccc3NC(=O)[C@H]12.
What is the InChIKey of 1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea?
The InChIKey is FBIOLFHWJJYTKL-OFOPBTFPSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-14(2)25-24(32)27-20-11-12-28-21(20)22(30)26-19-10-7-16(13-18(19)23(28)31)4-3-15-5-8-17(29)9-6-15/h3-10,13-14,20-21,29H,11-12H2,1-2H3,(H,26,30)(H2,25,27,32)/b4-3+/t20-,21-/m0/s1.
What are the key properties of 1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea?
1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea has a molecular weight of 434.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aS,7S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea is sourced from PubChem (CID 26763207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).