(6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C24H25FN2O4 — CID 146319685

IUPAC(6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCCCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(OC)c(F)c3)C[C@H]1C=N2
InChIInChI=1S/C24H25FN2O4/c1-4-5-8-31-23-12-20-18(11-22(23)30-3)24(28)27-14-16(9-17(27)13-26-20)15-6-7-21(29-2)19(25)10-15/h6-7,10-14,17H,4-5,8-9H2,1-3H3/t17-/m0/s1
InChIKeyYJOCAKVZMFJBNR-KRWDZBQOSA-N
MW424.47 g/mol
LogP4.99
Rot. Bonds7

About (6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 146319685) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is (6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID146319685
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name(6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCCCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(OC)c(F)c3)C[C@H]1C=N2
InChIInChI=1S/C24H25FN2O4/c1-4-5-8-31-23-12-20-18(11-22(23)30-3)24(28)27-14-16(9-17(27)13-26-20)15-6-7-21(29-2)19(25)10-15/h6-7,10-14,17H,4-5,8-9H2,1-3H3/t17-/m0/s1
InChIKeyYJOCAKVZMFJBNR-KRWDZBQOSA-N
XLogP4.99
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.99
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

3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512578
3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512557
(6aS)-3-[3-[[(6aS)-2-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58388864
3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 155160741
(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90435347
4-[2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzaldehyde
CID 75112555
3-[3-[[8-(2-aminophenyl)-2-methoxy-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 123148440
4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzaldehyde
CID 121323618
3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde
CID 122414565
(6aS)-3-[3-[[(6aS)-8-(3-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58388861
(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 89398338
3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145157713

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 146319685) is (6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCCCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(OC)c(F)c3)C[C@H]1C=N2.
What is the InChIKey of (6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is YJOCAKVZMFJBNR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-4-5-8-31-23-12-20-18(11-22(23)30-3)24(28)27-14-16(9-17(27)13-26-20)15-6-7-21(29-2)19(25)10-15/h6-7,10-14,17H,4-5,8-9H2,1-3H3/t17-/m0/s1.
What are the key properties of (6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 424.47 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 146319685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).