3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C30H33FN6O3 — CID 58386453

IUPAC3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-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)N4CCc5c(C)ccc(F)c5C4)ncn3)CC1)C(=O)N2
InChIInChI=1S/C30H33FN6O3/c1-19-3-5-25(31)24-17-36(13-10-23(19)24)29(38)27-16-28(33-18-32-27)35-11-8-21(9-12-35)37-14-7-20-15-22(40-2)4-6-26(20)34-30(37)39/h3-6,15-16,18,21H,7-14,17H2,1-2H3,(H,34,39)
InChIKeySYVSADDZTSJUOF-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.19
Rot. Bonds4

About 3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 58386453) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID58386453
Molecular FormulaC30H33FN6O3
Molecular Weight544.63 g/mol
Exact Mass544.26
IUPAC Name3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-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)N4CCc5c(C)ccc(F)c5C4)ncn3)CC1)C(=O)N2
InChIInChI=1S/C30H33FN6O3/c1-19-3-5-25(31)24-17-36(13-10-23(19)24)29(38)27-16-28(33-18-32-27)35-11-8-21(9-12-35)37-14-7-20-15-22(40-2)4-6-26(20)34-30(37)39/h3-6,15-16,18,21H,7-14,17H2,1-2H3,(H,34,39)
InChIKeySYVSADDZTSJUOF-UHFFFAOYSA-N
XLogP4.19
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-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-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-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-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 58386453) is 3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-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-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-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-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-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)N4CCc5c(C)ccc(F)c5C4)ncn3)CC1)C(=O)N2.
What is the InChIKey of 3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is SYVSADDZTSJUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-19-3-5-25(31)24-17-36(13-10-23(19)24)29(38)27-16-28(33-18-32-27)35-11-8-21(9-12-35)37-14-7-20-15-22(40-2)4-6-26(20)34-30(37)39/h3-6,15-16,18,21H,7-14,17H2,1-2H3,(H,34,39).
What are the key properties of 3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 544.63 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 58386453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).