(6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C23H26N2O4 — CID 10524672

IUPAC(6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCOCc1ccccc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C23H26N2O4/c1-27-21-13-19-20(24-15-18-9-5-10-25(18)23(19)26)14-22(21)29-12-6-11-28-16-17-7-3-2-4-8-17/h2-4,7-8,13-15,18H,5-6,9-12,16H2,1H3/t18-/m0/s1
InChIKeyQRDCCWZPLHWYRY-SFHVURJKSA-N
MW394.47 g/mol
LogP4.00
Rot. Bonds8

About (6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 10524672) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID10524672
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCOCc1ccccc1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C23H26N2O4/c1-27-21-13-19-20(24-15-18-9-5-10-25(18)23(19)26)14-22(21)29-12-6-11-28-16-17-7-3-2-4-8-17/h2-4,7-8,13-15,18H,5-6,9-12,16H2,1H3/t18-/m0/s1
InChIKeyQRDCCWZPLHWYRY-SFHVURJKSA-N
XLogP4.00
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sjg 136
CID 393111
Dsb-120
CID 9849976
D-709119
CID 9863862
Unii-V23HY4W8OB
CID 9938287
(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 10882588
(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 11366168
(6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
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(11aS)-1,11a-dihydro-7,8-dimethoxy-2-(2-napthyl)-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
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(6aS)-8-(4-ethylphenyl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46907558
(12S,39S)-14-(4-aminophenyl)-37-[4-(4-methylpiperazin-1-yl)phenyl]-2,6,21,30-tetraoxa-10,16,35,41-tetrazaheptacyclo[29.12.0.07,20.09,18.012,16.033,42.035,39]tritetraconta-1(31),7(20),8,10,14,18,32,36,40,42-decaene-17,34-dione
CID 124162122
(12S,39S)-14-(4-aminophenyl)-37-methyl-2,6,21,30-tetraoxa-10,16,35,41-tetrazaheptacyclo[29.12.0.07,20.09,18.012,16.033,42.035,39]tritetraconta-1(31),7(20),8,10,14,18,32,36,40,42-decaene-17,34-dione
CID 124162125
(12S,39S)-14,37-bis[4-(4-methylpiperazin-1-yl)phenyl]-2,6,21,30-tetraoxa-10,16,35,41-tetrazaheptacyclo[29.12.0.07,20.09,18.012,16.033,42.035,39]tritetraconta-1(31),7(20),8,10,14,18,32,36,40,42-decaene-17,34-dione
CID 124162127

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 10524672) is (6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCOCc1ccccc1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is QRDCCWZPLHWYRY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-27-21-13-19-20(24-15-18-9-5-10-25(18)23(19)26)14-22(21)29-12-6-11-28-16-17-7-3-2-4-8-17/h2-4,7-8,13-15,18H,5-6,9-12,16H2,1H3/t18-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 394.47 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-(3-phenylmethoxypropoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 10524672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).