[8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone

C25H25FN4O2 — CID 121389659

IUPAC[8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(-c4ccncc4F)cc32)CC1
InChIInChI=1S/C25H25FN4O2/c1-32-19-7-4-16(5-8-19)25(31)30-15-18-3-2-11-28-24(18)29-22-9-6-17(13-23(22)30)20-10-12-27-14-21(20)26/h2-3,6,9-14,16,19H,4-5,7-8,15H2,1H3,(H,28,29)
InChIKeyVJPCVQOZJXVXEP-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.08
Rot. Bonds3

About [8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone

[8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (PubChem CID 121389659) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is [8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
PubChem CID121389659
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name[8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(-c4ccncc4F)cc32)CC1
InChIInChI=1S/C25H25FN4O2/c1-32-19-7-4-16(5-8-19)25(31)30-15-18-3-2-11-28-24(18)29-22-9-6-17(13-23(22)30)20-10-12-27-14-21(20)26/h2-3,6,9-14,16,19H,4-5,7-8,15H2,1H3,(H,28,29)
InChIKeyVJPCVQOZJXVXEP-UHFFFAOYSA-N
XLogP5.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (CID 121389659) is [8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(-c4ccncc4F)cc32)CC1.
What is the InChIKey of [8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The InChIKey is VJPCVQOZJXVXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-32-19-7-4-16(5-8-19)25(31)30-15-18-3-2-11-28-24(18)29-22-9-6-17(13-23(22)30)20-10-12-27-14-21(20)26/h2-3,6,9-14,16,19H,4-5,7-8,15H2,1H3,(H,28,29).
What are the key properties of [8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
[8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone has a molecular weight of 432.50 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-fluoro-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 121389659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).