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

C22H27N3O3 — CID 121379696

IUPAC[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(C)O)cc32)CC1
InChIInChI=1S/C22H27N3O3/c1-14(26)16-7-10-19-20(12-16)25(13-17-4-3-11-23-21(17)24-19)22(27)15-5-8-18(28-2)9-6-15/h3-4,7,10-12,14-15,18,26H,5-6,8-9,13H2,1-2H3,(H,23,24)
InChIKeyAONFRYPRHYITIE-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.93
Rot. Bonds3

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

[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (PubChem CID 121379696) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
PubChem CID121379696
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(C)O)cc32)CC1
InChIInChI=1S/C22H27N3O3/c1-14(26)16-7-10-19-20(12-16)25(13-17-4-3-11-23-21(17)24-19)22(27)15-5-8-18(28-2)9-6-15/h3-4,7,10-12,14-15,18,26H,5-6,8-9,13H2,1-2H3,(H,23,24)
InChIKeyAONFRYPRHYITIE-UHFFFAOYSA-N
XLogP3.93
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.93
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-propan-2-yloxycyclohexyl)methanone
CID 121379844
[8-(1-ethoxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121389787
(4-methoxycyclohexyl)-[8-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 121389718
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-[(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
[8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone
CID 146175086
(4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094577
[8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
CID 121389736
[8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
CID 121389511
(4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 121389749
[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121379763

Frequently Asked Questions

What is the IUPAC name of [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (CID 121379696) is [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone is COC1CCC(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-methoxycyclohexyl)methanone?
The InChIKey is AONFRYPRHYITIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14(26)16-7-10-19-20(12-16)25(13-17-4-3-11-23-21(17)24-19)22(27)15-5-8-18(28-2)9-6-15/h3-4,7,10-12,14-15,18,26H,5-6,8-9,13H2,1-2H3,(H,23,24).
What are the key properties of [8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone has a molecular weight of 381.48 g/mol, XLogP of 3.93, 3 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-methoxycyclohexyl)methanone is sourced from PubChem (CID 121379696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).