methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate

C37H39N3O4 — CID 123293928

IUPACmethyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)N=C(C(C)(C)NC(=O)c1ccc3c(C4CCCCC4)c4n(c3c1)CCOc1ccccc1-4)C2
InChIInChI=1S/C37H39N3O4/c1-22-18-29-25(19-28(22)36(42)43-4)21-32(38-29)37(2,3)39-35(41)24-14-15-26-30(20-24)40-16-17-44-31-13-9-8-12-27(31)34(40)33(26)23-10-6-5-7-11-23/h8-9,12-15,18-20,23H,5-7,10-11,16-17,21H2,1-4H3,(H,39,41)
InChIKeyJKOZRCBDEDPSQX-UHFFFAOYSA-N
MW589.74 g/mol
LogP7.68
Rot. Bonds5

About methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate

methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate (PubChem CID 123293928) has the molecular formula C37H39N3O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate
PubChem CID123293928
Molecular FormulaC37H39N3O4
Molecular Weight589.74 g/mol
Exact Mass589.29
IUPAC Namemethyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)N=C(C(C)(C)NC(=O)c1ccc3c(C4CCCCC4)c4n(c3c1)CCOc1ccccc1-4)C2
InChIInChI=1S/C37H39N3O4/c1-22-18-29-25(19-28(22)36(42)43-4)21-32(38-29)37(2,3)39-35(41)24-14-15-26-30(20-24)40-16-17-44-31-13-9-8-12-27(31)34(40)33(26)23-10-6-5-7-11-23/h8-9,12-15,18-20,23H,5-7,10-11,16-17,21H2,1-4H3,(H,39,41)
InChIKeyJKOZRCBDEDPSQX-UHFFFAOYSA-N
XLogP7.68
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-indole-5-carboxylate
CID 123584628
13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 123624506
tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate
CID 123730746
N-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropyl]carbamate
CID 23152491
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326
4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid
CID 123554965
N-[1-(4-acetamidopiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152346
13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 123438626
tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate
CID 123139489
ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate
CID 123842179
methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene
CID 143093557
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(dimethylamino)propanoic acid
CID 23152341

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate?
The IUPAC name of methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate (CID 123293928) is methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate?
The canonical SMILES for methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate is COC(=O)c1cc2c(cc1C)N=C(C(C)(C)NC(=O)c1ccc3c(C4CCCCC4)c4n(c3c1)CCOc1ccccc1-4)C2.
What is the InChIKey of methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate?
The InChIKey is JKOZRCBDEDPSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O4/c1-22-18-29-25(19-28(22)36(42)43-4)21-32(38-29)37(2,3)39-35(41)24-14-15-26-30(20-24)40-16-17-44-31-13-9-8-12-27(31)34(40)33(26)23-10-6-5-7-11-23/h8-9,12-15,18-20,23H,5-7,10-11,16-17,21H2,1-4H3,(H,39,41).
What are the key properties of methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate?
methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate has a molecular weight of 589.74 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate is sourced from PubChem (CID 123293928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).