[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

C24H31N3O3 — CID 121379844

IUPAC[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(C)O)cc32)CC1
InChIInChI=1S/C24H31N3O3/c1-15(2)30-20-9-6-17(7-10-20)24(29)27-14-19-5-4-12-25-23(19)26-21-11-8-18(16(3)28)13-22(21)27/h4-5,8,11-13,15-17,20,28H,6-7,9-10,14H2,1-3H3,(H,25,26)
InChIKeyLHFDEUJCNHMRGT-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.71
Rot. Bonds4

About [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (PubChem CID 121379844) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
PubChem CID121379844
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(C)O)cc32)CC1
InChIInChI=1S/C24H31N3O3/c1-15(2)30-20-9-6-17(7-10-20)24(29)27-14-19-5-4-12-25-23(19)26-21-11-8-18(16(3)28)13-22(21)27/h4-5,8,11-13,15-17,20,28H,6-7,9-10,14H2,1-3H3,(H,25,26)
InChIKeyLHFDEUJCNHMRGT-UHFFFAOYSA-N
XLogP4.71
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
CID 121379696
[8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121389787
[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121379763
[8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121389697
[8-(4-hydroxycyclohexen-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121389626
[8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121389674
3-[6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146175132
(4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 121389718
2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile
CID 121389653
cyclohexyl-[8-[methyl(oxan-4-yl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 154974784
(4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094644
(4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 121389758

Frequently Asked Questions

What is the IUPAC name of [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The IUPAC name of [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (CID 121379844) is [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.
What is the SMILES notation for [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The canonical SMILES for [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is CC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(C)O)cc32)CC1.
What is the InChIKey of [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The InChIKey is LHFDEUJCNHMRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15(2)30-20-9-6-17(7-10-20)24(29)27-14-19-5-4-12-25-23(19)26-21-11-8-18(16(3)28)13-22(21)27/h4-5,8,11-13,15-17,20,28H,6-7,9-10,14H2,1-3H3,(H,25,26).
What are the key properties of [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone has a molecular weight of 409.53 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is sourced from PubChem (CID 121379844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).