(3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C37H39FN4O7 — CID 169224720

IUPAC(3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N(c1ccc(F)cc1)[C@@H](C)C(=O)N3)N=C[C@@H]1CC3(CC3)CN1C2=O
InChIInChI=1S/C37H39FN4O7/c1-22-34(43)40-29-18-33(31(47-3)16-27(29)36(45)42(22)24-9-7-23(38)8-10-24)49-14-6-4-5-13-48-32-17-28-26(15-30(32)46-2)35(44)41-21-37(11-12-37)19-25(41)20-39-28/h7-10,15-18,20,22,25H,4-6,11-14,19,21H2,1-3H3,(H,40,43)/t22-,25-/m0/s1
InChIKeyDBIHZZJPMVXZFL-DHLKQENFSA-N
MW670.74 g/mol
LogP6.17
Rot. Bonds11

About (3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione

(3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 169224720) has the molecular formula C37H39FN4O7 and a molecular weight of 670.74 g/mol. Its IUPAC name is (3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID169224720
Molecular FormulaC37H39FN4O7
Molecular Weight670.74 g/mol
Exact Mass670.28
IUPAC Name(3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N(c1ccc(F)cc1)[C@@H](C)C(=O)N3)N=C[C@@H]1CC3(CC3)CN1C2=O
InChIInChI=1S/C37H39FN4O7/c1-22-34(43)40-29-18-33(31(47-3)16-27(29)36(45)42(22)24-9-7-23(38)8-10-24)49-14-6-4-5-13-48-32-17-28-26(15-30(32)46-2)35(44)41-21-37(11-12-37)19-25(41)20-39-28/h7-10,15-18,20,22,25H,4-6,11-14,19,21H2,1-3H3,(H,40,43)/t22-,25-/m0/s1
InChIKeyDBIHZZJPMVXZFL-DHLKQENFSA-N
XLogP6.17
TPSA119.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.74
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
CID 166966655
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
3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
CID 155030142
(6aS)-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 139312692
(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-[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
3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145288068
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,8S)-3-[3-[[(6aS,8S)-8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 158501141
(12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 46869221
(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-[[(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

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 169224720) is (3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N(c1ccc(F)cc1)[C@@H](C)C(=O)N3)N=C[C@@H]1CC3(CC3)CN1C2=O.
What is the InChIKey of (3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is DBIHZZJPMVXZFL-DHLKQENFSA-N. The full InChI is InChI=1S/C37H39FN4O7/c1-22-34(43)40-29-18-33(31(47-3)16-27(29)36(45)42(22)24-9-7-23(38)8-10-24)49-14-6-4-5-13-48-32-17-28-26(15-30(32)46-2)35(44)41-21-37(11-12-37)19-25(41)20-39-28/h7-10,15-18,20,22,25H,4-6,11-14,19,21H2,1-3H3,(H,40,43)/t22-,25-/m0/s1.
What are the key properties of (3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
(3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 670.74 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 169224720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).