N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide

C34H42N2O3 — CID 143427372

IUPACN-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide
SMILESC=C(CC)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(NC(=O)C1CCOCC1)Cc1cc(OC)ccc1-3
InChIInChI=1S/C34H42N2O3/c1-4-22(2)25-10-12-30-31(20-25)36-21-27(35-34(37)24-14-16-39-17-15-24)18-26-19-28(38-3)11-13-29(26)33(36)32(30)23-8-6-5-7-9-23/h10-13,19-20,23-24,27H,2,4-9,14-18,21H2,1,3H3,(H,35,37)
InChIKeyHKGUFSODYYSUOV-UHFFFAOYSA-N
MW526.72 g/mol
LogP7.26
Rot. Bonds6

About N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide

N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide (PubChem CID 143427372) has the molecular formula C34H42N2O3 and a molecular weight of 526.72 g/mol. Its IUPAC name is N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide
PubChem CID143427372
Molecular FormulaC34H42N2O3
Molecular Weight526.72 g/mol
Exact Mass526.32
IUPAC NameN-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide
SMILESC=C(CC)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(NC(=O)C1CCOCC1)Cc1cc(OC)ccc1-3
InChIInChI=1S/C34H42N2O3/c1-4-22(2)25-10-12-30-31(20-25)36-21-27(35-34(37)24-14-16-39-17-15-24)18-26-19-28(38-3)11-13-29(26)33(36)32(30)23-8-6-5-7-9-23/h10-13,19-20,23-24,27H,2,4-9,14-18,21H2,1,3H3,(H,35,37)
InChIKeyHKGUFSODYYSUOV-UHFFFAOYSA-N
XLogP7.26
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide with MolForge

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Related Compounds

13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane
CID 143427365
methyl 13-cyclohexyl-3-methoxy-6-[5-(3-morpholin-4-yl-3-oxopropyl)-1,3-oxazol-2-yl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 24740195
13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 143923203
methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 67344298
13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143589976
ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
CID 143592337
19-cyclohexyl-5-methoxy-9-methyl-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640620
methyl 13-cyclohexyl-6-nitroso-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 90977041
methyl 6-amino-13-cycloheptyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143523299
13-cyclohexyl-10-N-(dimethylaminosulfanyl)-3-ethyl-6-N-methyl-6-N-(2-morpholin-4-ylprop-2-enyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
CID 143427481
methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 86640311
19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640619

Frequently Asked Questions

What is the IUPAC name of N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide?
The IUPAC name of N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide (CID 143427372) is N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide.
What is the SMILES notation for N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide?
The canonical SMILES for N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide is C=C(CC)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(NC(=O)C1CCOCC1)Cc1cc(OC)ccc1-3.
What is the InChIKey of N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide?
The InChIKey is HKGUFSODYYSUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O3/c1-4-22(2)25-10-12-30-31(20-25)36-21-27(35-34(37)24-14-16-39-17-15-24)18-26-19-28(38-3)11-13-29(26)33(36)32(30)23-8-6-5-7-9-23/h10-13,19-20,23-24,27H,2,4-9,14-18,21H2,1,3H3,(H,35,37).
What are the key properties of N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide?
N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide has a molecular weight of 526.72 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide is sourced from PubChem (CID 143427372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).