5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide

C38H41FN6O7 — CID 46934581

IUPAC5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide
SMILESCOc1cc2c(cc1OCCCCC(=O)Nc1ccc(C)c(Nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3)c1)N=C[C@@H]1C[C@H](F)CN1C2=O
InChIInChI=1S/C38H41FN6O7/c1-22-9-10-25(17-29(22)44-38-40-12-11-28(43-38)23-14-33(49-3)36(51-5)34(15-23)50-4)42-35(46)8-6-7-13-52-32-19-30-27(18-31(32)48-2)37(47)45-21-24(39)16-26(45)20-41-30/h9-12,14-15,17-20,24,26H,6-8,13,16,21H2,1-5H3,(H,42,46)(H,40,43,44)/t24-,26-/m0/s1
InChIKeyCLDBOTQYIWYSIP-AHWVRZQESA-N
MW712.78 g/mol
LogP6.69
Rot. Bonds14

About 5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide

5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide (PubChem CID 46934581) has the molecular formula C38H41FN6O7 and a molecular weight of 712.78 g/mol. Its IUPAC name is 5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide.

Molecular Properties

Compound Name5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide
PubChem CID46934581
Molecular FormulaC38H41FN6O7
Molecular Weight712.78 g/mol
Exact Mass712.30
IUPAC Name5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide
SMILESCOc1cc2c(cc1OCCCCC(=O)Nc1ccc(C)c(Nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3)c1)N=C[C@@H]1C[C@H](F)CN1C2=O
InChIInChI=1S/C38H41FN6O7/c1-22-9-10-25(17-29(22)44-38-40-12-11-28(43-38)23-14-33(49-3)36(51-5)34(15-23)50-4)42-35(46)8-6-7-13-52-32-19-30-27(18-31(32)48-2)37(47)45-21-24(39)16-26(45)20-41-30/h9-12,14-15,17-20,24,26H,6-8,13,16,21H2,1-5H3,(H,42,46)(H,40,43,44)/t24-,26-/m0/s1
InChIKeyCLDBOTQYIWYSIP-AHWVRZQESA-N
XLogP6.69
TPSA145.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.78
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide?
The IUPAC name of 5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide (CID 46934581) is 5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide.
What is the SMILES notation for 5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide?
The canonical SMILES for 5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide is COc1cc2c(cc1OCCCCC(=O)Nc1ccc(C)c(Nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3)c1)N=C[C@@H]1C[C@H](F)CN1C2=O.
What is the InChIKey of 5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide?
The InChIKey is CLDBOTQYIWYSIP-AHWVRZQESA-N. The full InChI is InChI=1S/C38H41FN6O7/c1-22-9-10-25(17-29(22)44-38-40-12-11-28(43-38)23-14-33(49-3)36(51-5)34(15-23)50-4)42-35(46)8-6-7-13-52-32-19-30-27(18-31(32)48-2)37(47)45-21-24(39)16-26(45)20-41-30/h9-12,14-15,17-20,24,26H,6-8,13,16,21H2,1-5H3,(H,42,46)(H,40,43,44)/t24-,26-/m0/s1.
What are the key properties of 5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide?
5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide has a molecular weight of 712.78 g/mol, XLogP of 6.69, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]phenyl]pentanamide is sourced from PubChem (CID 46934581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).