N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide

C24H29N3O3 — CID 45202259

IUPACN-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
SMILESCc1ccc2c(c1)CN(CCNC(=O)c1ccc(N3CCCC3=O)cc1)CC(C)O2
InChIInChI=1S/C24H29N3O3/c1-17-5-10-22-20(14-17)16-26(15-18(2)30-22)13-11-25-24(29)19-6-8-21(9-7-19)27-12-3-4-23(27)28/h5-10,14,18H,3-4,11-13,15-16H2,1-2H3,(H,25,29)
InChIKeyOBCMTOQTROWPDD-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.13
Rot. Bonds5

About N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide

N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 45202259) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID45202259
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC NameN-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
SMILESCc1ccc2c(c1)CN(CCNC(=O)c1ccc(N3CCCC3=O)cc1)CC(C)O2
InChIInChI=1S/C24H29N3O3/c1-17-5-10-22-20(14-17)16-26(15-18(2)30-22)13-11-25-24(29)19-6-8-21(9-7-19)27-12-3-4-23(27)28/h5-10,14,18H,3-4,11-13,15-16H2,1-2H3,(H,25,29)
InChIKeyOBCMTOQTROWPDD-UHFFFAOYSA-N
XLogP3.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide
CID 45165893
N-(2-benzamidoethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24659936
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 45165586
2-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 91793022
(3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 42317934
methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate
CID 118757518
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide
CID 45182471
4-(2-oxopyrrolidin-1-yl)-N-(2-propan-2-yloxyethyl)benzamide
CID 110416590
N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24595498
4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
CID 3571977
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 110616696
N-[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9228101

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide (CID 45202259) is N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide is Cc1ccc2c(c1)CN(CCNC(=O)c1ccc(N3CCCC3=O)cc1)CC(C)O2.
What is the InChIKey of N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is OBCMTOQTROWPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-17-5-10-22-20(14-17)16-26(15-18(2)30-22)13-11-25-24(29)19-6-8-21(9-7-19)27-12-3-4-23(27)28/h5-10,14,18H,3-4,11-13,15-16H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 407.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 45202259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).