[4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone

C29H35FN6O — CID 149048955

IUPAC[4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
SMILESCn1ncc2c1Nc1ccccc1N(C(=O)c1ccc(CNCC3CCN(CC4CC4)CC3)cc1F)C2
InChIInChI=1S/C29H35FN6O/c1-34-28-23(17-32-34)19-36(27-5-3-2-4-26(27)33-28)29(37)24-9-8-22(14-25(24)30)16-31-15-20-10-12-35(13-11-20)18-21-6-7-21/h2-5,8-9,14,17,20-21,31,33H,6-7,10-13,15-16,18-19H2,1H3
InChIKeyQJKWJDWVWYLIFC-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.67
Rot. Bonds7

About [4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone

[4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone (PubChem CID 149048955) has the molecular formula C29H35FN6O and a molecular weight of 502.64 g/mol. Its IUPAC name is [4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name[4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
PubChem CID149048955
Molecular FormulaC29H35FN6O
Molecular Weight502.64 g/mol
Exact Mass502.29
IUPAC Name[4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
SMILESCn1ncc2c1Nc1ccccc1N(C(=O)c1ccc(CNCC3CCN(CC4CC4)CC3)cc1F)C2
InChIInChI=1S/C29H35FN6O/c1-34-28-23(17-32-34)19-36(27-5-3-2-4-26(27)33-28)29(37)24-9-8-22(14-25(24)30)16-31-15-20-10-12-35(13-11-20)18-21-6-7-21/h2-5,8-9,14,17,20-21,31,33H,6-7,10-13,15-16,18-19H2,1H3
InChIKeyQJKWJDWVWYLIFC-UHFFFAOYSA-N
XLogP4.67
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone?
The IUPAC name of [4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone (CID 149048955) is [4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone.
What is the SMILES notation for [4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone?
The canonical SMILES for [4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone is Cn1ncc2c1Nc1ccccc1N(C(=O)c1ccc(CNCC3CCN(CC4CC4)CC3)cc1F)C2.
What is the InChIKey of [4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone?
The InChIKey is QJKWJDWVWYLIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O/c1-34-28-23(17-32-34)19-36(27-5-3-2-4-26(27)33-28)29(37)24-9-8-22(14-25(24)30)16-31-15-20-10-12-35(13-11-20)18-21-6-7-21/h2-5,8-9,14,17,20-21,31,33H,6-7,10-13,15-16,18-19H2,1H3.
What are the key properties of [4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone?
[4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone has a molecular weight of 502.64 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone is sourced from PubChem (CID 149048955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).