3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C35H39F2N7O3 — CID 25269058

IUPAC3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)c4cn(CCCN5CCC(F)(F)C5)c5ccccc45)ncn3)CC1)C(=O)N2
InChIInChI=1S/C35H39F2N7O3/c1-47-26-7-8-29-24(19-26)9-17-44(34(46)40-29)25-10-15-42(16-11-25)32-20-30(38-23-39-32)33(45)28-21-43(31-6-3-2-5-27(28)31)14-4-13-41-18-12-35(36,37)22-41/h2-3,5-8,19-21,23,25H,4,9-18,22H2,1H3,(H,40,46)
InChIKeyYQSASISVHRXRJN-UHFFFAOYSA-N
MW643.74 g/mol
LogP5.46
Rot. Bonds9

About 3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 25269058) has the molecular formula C35H39F2N7O3 and a molecular weight of 643.74 g/mol. Its IUPAC name is 3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID25269058
Molecular FormulaC35H39F2N7O3
Molecular Weight643.74 g/mol
Exact Mass643.31
IUPAC Name3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)c4cn(CCCN5CCC(F)(F)C5)c5ccccc45)ncn3)CC1)C(=O)N2
InChIInChI=1S/C35H39F2N7O3/c1-47-26-7-8-29-24(19-26)9-17-44(34(46)40-29)25-10-15-42(16-11-25)32-20-30(38-23-39-32)33(45)28-21-43(31-6-3-2-5-27(28)31)14-4-13-41-18-12-35(36,37)22-41/h2-3,5-8,19-21,23,25H,4,9-18,22H2,1H3,(H,40,46)
InChIKeyYQSASISVHRXRJN-UHFFFAOYSA-N
XLogP5.46
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one 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 3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 25269058) is 3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)c4cn(CCCN5CCC(F)(F)C5)c5ccccc45)ncn3)CC1)C(=O)N2.
What is the InChIKey of 3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is YQSASISVHRXRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N7O3/c1-47-26-7-8-29-24(19-26)9-17-44(34(46)40-29)25-10-15-42(16-11-25)32-20-30(38-23-39-32)33(45)28-21-43(31-6-3-2-5-27(28)31)14-4-13-41-18-12-35(36,37)22-41/h2-3,5-8,19-21,23,25H,4,9-18,22H2,1H3,(H,40,46).
What are the key properties of 3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 643.74 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 25269058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).