(6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C30H34F4N4O6 — CID 16738928

IUPAC(6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCOc1cc3c(cc1OC)C(=O)N1CC(F)(F)C[C@H]1CN3)NC[C@@H]1CC(F)(F)CN1C2=O
InChIInChI=1S/C30H34F4N4O6/c1-41-23-7-19-21(35-13-17-11-29(31,32)15-37(17)27(19)39)9-25(23)43-5-3-4-6-44-26-10-22-20(8-24(26)42-2)28(40)38-16-30(33,34)12-18(38)14-36-22/h7-10,17-18,35-36H,3-6,11-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyWMSPTHKJGJTUKM-ROUUACIJSA-N
MW622.62 g/mol
LogP4.49
Rot. Bonds9

About (6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 16738928) has the molecular formula C30H34F4N4O6 and a molecular weight of 622.62 g/mol. Its IUPAC name is (6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID16738928
Molecular FormulaC30H34F4N4O6
Molecular Weight622.62 g/mol
Exact Mass622.24
IUPAC Name(6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCOc1cc3c(cc1OC)C(=O)N1CC(F)(F)C[C@H]1CN3)NC[C@@H]1CC(F)(F)CN1C2=O
InChIInChI=1S/C30H34F4N4O6/c1-41-23-7-19-21(35-13-17-11-29(31,32)15-37(17)27(19)39)9-25(23)43-5-3-4-6-44-26-10-22-20(8-24(26)42-2)28(40)38-16-30(33,34)12-18(38)14-36-22/h7-10,17-18,35-36H,3-6,11-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyWMSPTHKJGJTUKM-ROUUACIJSA-N
XLogP4.49
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Related Compounds

3-(5-bromopentoxy)-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
CID 138512591
(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8,8-dimethyl-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138713294
(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121478537
(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 68829042
(6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 71207495
3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
CID 155030145
3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512579
3-(3-bromopropoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512491
(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121478531
(6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 155215562
(2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde
CID 87591367
3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
CID 138512563

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 16738928) is (6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCOc1cc3c(cc1OC)C(=O)N1CC(F)(F)C[C@H]1CN3)NC[C@@H]1CC(F)(F)CN1C2=O.
What is the InChIKey of (6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is WMSPTHKJGJTUKM-ROUUACIJSA-N. The full InChI is InChI=1S/C30H34F4N4O6/c1-41-23-7-19-21(35-13-17-11-29(31,32)15-37(17)27(19)39)9-25(23)43-5-3-4-6-44-26-10-22-20(8-24(26)42-2)28(40)38-16-30(33,34)12-18(38)14-36-22/h7-10,17-18,35-36H,3-6,11-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 622.62 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[4-[[(6aS)-8,8-difluoro-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-8,8-difluoro-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 16738928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).