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

C35H40FN7O3 — CID 25267626

IUPAC3-[1-[6-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)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(CCCN5CCCC5)c5cc(F)ccc45)ncn3)CC1)C(=O)N2
InChIInChI=1S/C35H40FN7O3/c1-46-27-6-8-30-24(19-27)9-18-43(35(45)39-30)26-10-16-41(17-11-26)33-21-31(37-23-38-33)34(44)29-22-42(15-4-14-40-12-2-3-13-40)32-20-25(36)5-7-28(29)32/h5-8,19-23,26H,2-4,9-18H2,1H3,(H,39,45)
InChIKeyXXZLWGAYZKCNKQ-UHFFFAOYSA-N
MW625.75 g/mol
LogP5.35
Rot. Bonds9

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

3-[1-[6-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 25267626) has the molecular formula C35H40FN7O3 and a molecular weight of 625.75 g/mol. Its IUPAC name is 3-[1-[6-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)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-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID25267626
Molecular FormulaC35H40FN7O3
Molecular Weight625.75 g/mol
Exact Mass625.32
IUPAC Name3-[1-[6-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)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(CCCN5CCCC5)c5cc(F)ccc45)ncn3)CC1)C(=O)N2
InChIInChI=1S/C35H40FN7O3/c1-46-27-6-8-30-24(19-27)9-18-43(35(45)39-30)26-10-16-41(17-11-26)33-21-31(37-23-38-33)34(44)29-22-42(15-4-14-40-12-2-3-13-40)32-20-25(36)5-7-28(29)32/h5-8,19-23,26H,2-4,9-18H2,1H3,(H,39,45)
InChIKeyXXZLWGAYZKCNKQ-UHFFFAOYSA-N
XLogP5.35
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[6-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)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-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 25267626) is 3-[1-[6-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)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-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)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-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)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(CCCN5CCCC5)c5cc(F)ccc45)ncn3)CC1)C(=O)N2.
What is the InChIKey of 3-[1-[6-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is XXZLWGAYZKCNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN7O3/c1-46-27-6-8-30-24(19-27)9-18-43(35(45)39-30)26-10-16-41(17-11-26)33-21-31(37-23-38-33)34(44)29-22-42(15-4-14-40-12-2-3-13-40)32-20-25(36)5-7-28(29)32/h5-8,19-23,26H,2-4,9-18H2,1H3,(H,39,45).
What are the key properties of 3-[1-[6-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-[6-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)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 625.75 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)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 25267626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).