(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

C23H22N2O4 — CID 163152634

IUPAC(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
SMILESC=CCO[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@H]12
InChIInChI=1S/C23H22N2O4/c1-2-13-29-20-11-12-25-21(20)22(27)24-19-10-7-16(14-18(19)23(25)28)4-3-15-5-8-17(26)9-6-15/h2-10,14,20-21,26H,1,11-13H2,(H,24,27)/t20-,21-/m0/s1
InChIKeyNXOWDPQSGSJORW-SFTDATJTSA-N
MW390.44 g/mol
LogP3.30
Rot. Bonds5

About (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

(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 (PubChem CID 163152634) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163152634
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(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
SMILESC=CCO[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@H]12
InChIInChI=1S/C23H22N2O4/c1-2-13-29-20-11-12-25-21(20)22(27)24-19-10-7-16(14-18(19)23(25)28)4-3-15-5-8-17(26)9-6-15/h2-10,14,20-21,26H,1,11-13H2,(H,24,27)/t20-,21-/m0/s1
InChIKeyNXOWDPQSGSJORW-SFTDATJTSA-N
XLogP3.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
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

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
(6aS,7S)-7-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 163132574
(6aS,7R)-2-(2-fluorophenyl)-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 11941607
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
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
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
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
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
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
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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCO[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@H]12.
What is the InChIKey of (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?
The InChIKey is NXOWDPQSGSJORW-SFTDATJTSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-2-13-29-20-11-12-25-21(20)22(27)24-19-10-7-16(14-18(19)23(25)28)4-3-15-5-8-17(26)9-6-15/h2-10,14,20-21,26H,1,11-13H2,(H,24,27)/t20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163152634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).