7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C24H29N3O3 — CID 91921114

IUPAC7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCCNC(=O)N1CCOc2ccc(CCC(=O)NC3CCc4ccccc43)cc2C1
InChIInChI=1S/C24H29N3O3/c1-2-25-24(29)27-13-14-30-22-11-7-17(15-19(22)16-27)8-12-23(28)26-21-10-9-18-5-3-4-6-20(18)21/h3-7,11,15,21H,2,8-10,12-14,16H2,1H3,(H,25,29)(H,26,28)
InChIKeyWAEREPKGDNDOAW-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.35
Rot. Bonds5

About 7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 91921114) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID91921114
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCCNC(=O)N1CCOc2ccc(CCC(=O)NC3CCc4ccccc43)cc2C1
InChIInChI=1S/C24H29N3O3/c1-2-25-24(29)27-13-14-30-22-11-7-17(15-19(22)16-27)8-12-23(28)26-21-10-9-18-5-3-4-6-20(18)21/h3-7,11,15,21H,2,8-10,12-14,16H2,1H3,(H,25,29)(H,26,28)
InChIKeyWAEREPKGDNDOAW-UHFFFAOYSA-N
XLogP3.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921113
N-ethyl-7-[3-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-3-oxopropyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921110
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1S)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 125429260
3-(3,4-dimethylphenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 100683602
3-(3,4-dimethoxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4826101
3-(4-methylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 43915646
3-(3,4-difluorophenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 46686154
3-[4-(diethylsulfamoyl)phenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 28557445
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 86944312
3-(4-tert-butylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 28578102
3-(4-tert-butylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 43876941
7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921119

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 91921114) is 7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CCNC(=O)N1CCOc2ccc(CCC(=O)NC3CCc4ccccc43)cc2C1.
What is the InChIKey of 7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is WAEREPKGDNDOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-2-25-24(29)27-13-14-30-22-11-7-17(15-19(22)16-27)8-12-23(28)26-21-10-9-18-5-3-4-6-20(18)21/h3-7,11,15,21H,2,8-10,12-14,16H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 91921114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).