(4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone

C26H36N4O3 — CID 154974790

IUPAC(4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2CC3CC=CN=C3Nc3ccc(N4CCOCC(C)C4)cc32)CC1
InChIInChI=1S/C26H36N4O3/c1-18-15-29(12-13-33-17-18)21-7-10-23-24(14-21)30(16-20-4-3-11-27-25(20)28-23)26(31)19-5-8-22(32-2)9-6-19/h3,7,10-11,14,18-20,22H,4-6,8-9,12-13,15-17H2,1-2H3,(H,27,28)
InChIKeyBKRPJFMOLIVLJU-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.06
Rot. Bonds3

About (4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone

(4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 154974790) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID154974790
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name(4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2CC3CC=CN=C3Nc3ccc(N4CCOCC(C)C4)cc32)CC1
InChIInChI=1S/C26H36N4O3/c1-18-15-29(12-13-33-17-18)21-7-10-23-24(14-21)30(16-20-4-3-11-27-25(20)28-23)26(31)19-5-8-22(32-2)9-6-19/h3,7,10-11,14,18-20,22H,4-6,8-9,12-13,15-17H2,1-2H3,(H,27,28)
InChIKeyBKRPJFMOLIVLJU-UHFFFAOYSA-N
XLogP4.06
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone with MolForge

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Related Compounds

(4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 121389749
(4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094644
[8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
CID 121389511
[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-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389585
(8-methoxy-3-bicyclo[3.2.1]octanyl)-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121383119
[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-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
CID 121389497
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-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389634
(4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094577
[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

Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 154974790) is (4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is COC1CCC(C(=O)N2CC3CC=CN=C3Nc3ccc(N4CCOCC(C)C4)cc32)CC1.
What is the InChIKey of (4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is BKRPJFMOLIVLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-18-15-29(12-13-33-17-18)21-7-10-23-24(14-21)30(16-20-4-3-11-27-25(20)28-23)26(31)19-5-8-22(32-2)9-6-19/h3,7,10-11,14,18-20,22H,4-6,8-9,12-13,15-17H2,1-2H3,(H,27,28).
What are the key properties of (4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
(4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 452.60 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-4,4a,5,11-tetrahydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 154974790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).