cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone

C24H29N3O2 — CID 145094657

IUPACcyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESO=C(C1CCCCC1)N1Cc2cccnc2Nc2ccc([C@@H]3CCCOC3)cc21
InChIInChI=1S/C24H29N3O2/c28-24(17-6-2-1-3-7-17)27-15-19-8-4-12-25-23(19)26-21-11-10-18(14-22(21)27)20-9-5-13-29-16-20/h4,8,10-12,14,17,20H,1-3,5-7,9,13,15-16H2,(H,25,26)/t20-/m1/s1
InChIKeyMIAPKTZYZPDDEQ-HXUWFJFHSA-N
MW391.52 g/mol
LogP5.15
Rot. Bonds2

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

cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 145094657) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID145094657
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Namecyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESO=C(C1CCCCC1)N1Cc2cccnc2Nc2ccc([C@@H]3CCCOC3)cc21
InChIInChI=1S/C24H29N3O2/c28-24(17-6-2-1-3-7-17)27-15-19-8-4-12-25-23(19)26-21-11-10-18(14-22(21)27)20-9-5-13-29-16-20/h4,8,10-12,14,17,20H,1-3,5-7,9,13,15-16H2,(H,25,26)/t20-/m1/s1
InChIKeyMIAPKTZYZPDDEQ-HXUWFJFHSA-N
XLogP5.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 145094657) is cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is O=C(C1CCCCC1)N1Cc2cccnc2Nc2ccc([C@@H]3CCCOC3)cc21.
What is the InChIKey of cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is MIAPKTZYZPDDEQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N3O2/c28-24(17-6-2-1-3-7-17)27-15-19-8-4-12-25-23(19)26-21-11-10-18(14-22(21)27)20-9-5-13-29-16-20/h4,8,10-12,14,17,20H,1-3,5-7,9,13,15-16H2,(H,25,26)/t20-/m1/s1.
What are the key properties of cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 391.52 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 145094657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).