(6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C28H29FN4O3 — CID 10097006

IUPAC(6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCc1nc(OCCCCCOc2ccc3c(c2)N=C[C@@H]2CCCN2C3=O)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C28H29FN4O3/c1-19-31-25(20-7-9-21(29)10-8-20)17-27(32-19)36-15-4-2-3-14-35-23-11-12-24-26(16-23)30-18-22-6-5-13-33(22)28(24)34/h7-12,16-18,22H,2-6,13-15H2,1H3/t22-/m0/s1
InChIKeyFQWJVAUGBUIILZ-QFIPXVFZSA-N
MW488.56 g/mol
LogP5.54
Rot. Bonds9

About (6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 10097006) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is (6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID10097006
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name(6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCc1nc(OCCCCCOc2ccc3c(c2)N=C[C@@H]2CCCN2C3=O)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C28H29FN4O3/c1-19-31-25(20-7-9-21(29)10-8-20)17-27(32-19)36-15-4-2-3-14-35-23-11-12-24-26(16-23)30-18-22-6-5-13-33(22)28(24)34/h7-12,16-18,22H,2-6,13-15H2,1H3/t22-/m0/s1
InChIKeyFQWJVAUGBUIILZ-QFIPXVFZSA-N
XLogP5.54
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Related Compounds

(6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 130415308
(6aS)-3-[4-[3-(4-fluorophenyl)-2-methyl-4-oxoquinazolin-6-yl]oxybutoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46211941
(6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345581
(6aS)-3-[4-[3-iodo-4-(4-methylphenoxy)phenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345599
(6aS)-2-methoxy-3-[6-[4-(4-oxo-2-phenylquinazolin-3-yl)phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46212229
(6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345629
(6aS)-2-methyl-3-[6-[3-(4-methylphenoxy)-4-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345655
4-(4-fluorophenyl)-2-methyl-6-(2-piperidin-1-ylethoxy)pyrimidine
CID 21256796
(6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345635
(6aS)-3-[3-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53467139
(6aS)-3-[[4-(1,3-benzothiazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 59317657
(7S)-15-methyl-14-[5-(4-methylpiperazin-1-yl)pentoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 159036589

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 10097006) is (6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is Cc1nc(OCCCCCOc2ccc3c(c2)N=C[C@@H]2CCCN2C3=O)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of (6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is FQWJVAUGBUIILZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-19-31-25(20-7-9-21(29)10-8-20)17-27(32-19)36-15-4-2-3-14-35-23-11-12-24-26(16-23)30-18-22-6-5-13-33(22)28(24)34/h7-12,16-18,22H,2-6,13-15H2,1H3/t22-/m0/s1.
What are the key properties of (6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 488.56 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 10097006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).