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

C27H35N3O3 — CID 121389651

IUPAC[8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CCCOC4)cc32)CC1
InChIInChI=1S/C27H35N3O3/c1-18(2)33-23-10-7-19(8-11-23)27(31)30-16-21-5-3-13-28-26(21)29-24-12-9-20(15-25(24)30)22-6-4-14-32-17-22/h3,5,9,12-13,15,18-19,22-23H,4,6-8,10-11,14,16-17H2,1-2H3,(H,28,29)
InChIKeyQBJGCMHCPDPGSX-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.55
Rot. Bonds4

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

[8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (PubChem CID 121389651) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is [8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
PubChem CID121389651
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name[8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CCCOC4)cc32)CC1
InChIInChI=1S/C27H35N3O3/c1-18(2)33-23-10-7-19(8-11-23)27(31)30-16-21-5-3-13-28-26(21)29-24-12-9-20(15-25(24)30)22-6-4-14-32-17-22/h3,5,9,12-13,15,18-19,22-23H,4,6-8,10-11,14,16-17H2,1-2H3,(H,28,29)
InChIKeyQBJGCMHCPDPGSX-UHFFFAOYSA-N
XLogP5.55
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The IUPAC name of [8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (CID 121389651) is [8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.
What is the SMILES notation for [8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The canonical SMILES for [8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is CC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4CCCOC4)cc32)CC1.
What is the InChIKey of [8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The InChIKey is QBJGCMHCPDPGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-18(2)33-23-10-7-19(8-11-23)27(31)30-16-21-5-3-13-28-26(21)29-24-12-9-20(15-25(24)30)22-6-4-14-32-17-22/h3,5,9,12-13,15,18-19,22-23H,4,6-8,10-11,14,16-17H2,1-2H3,(H,28,29).
What are the key properties of [8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
[8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone has a molecular weight of 449.60 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(oxan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is sourced from PubChem (CID 121389651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).