4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C37H32FN7O4 — CID 46934579

IUPAC4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCOc1cc2c(cc1OCc1ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc1)N=C[C@@H]1C[C@H](F)CN1C2=O
InChIInChI=1S/C37H32FN7O4/c1-22-5-10-27(15-31(22)44-37-40-13-11-30(43-37)25-4-3-12-39-18-25)42-35(46)24-8-6-23(7-9-24)21-49-34-17-32-29(16-33(34)48-2)36(47)45-20-26(38)14-28(45)19-41-32/h3-13,15-19,26,28H,14,20-21H2,1-2H3,(H,42,46)(H,40,43,44)/t26-,28-/m0/s1
InChIKeyJNHITPOYRKQTQP-XCZPVHLTSA-N
MW657.71 g/mol
LogP6.70
Rot. Bonds9

About 4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 46934579) has the molecular formula C37H32FN7O4 and a molecular weight of 657.71 g/mol. Its IUPAC name is 4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID46934579
Molecular FormulaC37H32FN7O4
Molecular Weight657.71 g/mol
Exact Mass657.25
IUPAC Name4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCOc1cc2c(cc1OCc1ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc1)N=C[C@@H]1C[C@H](F)CN1C2=O
InChIInChI=1S/C37H32FN7O4/c1-22-5-10-27(15-31(22)44-37-40-13-11-30(43-37)25-4-3-12-39-18-25)42-35(46)24-8-6-23(7-9-24)21-49-34-17-32-29(16-33(34)48-2)36(47)45-20-26(38)14-28(45)19-41-32/h3-13,15-19,26,28H,14,20-21H2,1-2H3,(H,42,46)(H,40,43,44)/t26-,28-/m0/s1
InChIKeyJNHITPOYRKQTQP-XCZPVHLTSA-N
XLogP6.70
TPSA130.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.71
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 46934579) is 4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is COc1cc2c(cc1OCc1ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc1)N=C[C@@H]1C[C@H](F)CN1C2=O.
What is the InChIKey of 4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is JNHITPOYRKQTQP-XCZPVHLTSA-N. The full InChI is InChI=1S/C37H32FN7O4/c1-22-5-10-27(15-31(22)44-37-40-13-11-30(43-37)25-4-3-12-39-18-25)42-35(46)24-8-6-23(7-9-24)21-49-34-17-32-29(16-33(34)48-2)36(47)45-20-26(38)14-28(45)19-41-32/h3-13,15-19,26,28H,14,20-21H2,1-2H3,(H,42,46)(H,40,43,44)/t26-,28-/m0/s1.
What are the key properties of 4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 657.71 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 46934579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).