N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C24H36N4O2 — CID 42429003

IUPACN-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCCCC[C@@H]1CN(CCNC(=O)CCc2c(C)nn(C)c2C)Cc2ccccc2O1
InChIInChI=1S/C24H36N4O2/c1-5-6-10-21-17-28(16-20-9-7-8-11-23(20)30-21)15-14-25-24(29)13-12-22-18(2)26-27(4)19(22)3/h7-9,11,21H,5-6,10,12-17H2,1-4H3,(H,25,29)/t21-/m1/s1
InChIKeyQWCRRBFJDMFHTA-OAQYLSRUSA-N
MW412.58 g/mol
LogP3.54
Rot. Bonds9

About N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 42429003) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID42429003
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC NameN-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCCCC[C@@H]1CN(CCNC(=O)CCc2c(C)nn(C)c2C)Cc2ccccc2O1
InChIInChI=1S/C24H36N4O2/c1-5-6-10-21-17-28(16-20-9-7-8-11-23(20)30-21)15-14-25-24(29)13-12-22-18(2)26-27(4)19(22)3/h7-9,11,21H,5-6,10,12-17H2,1-4H3,(H,25,29)/t21-/m1/s1
InChIKeyQWCRRBFJDMFHTA-OAQYLSRUSA-N
XLogP3.54
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide
CID 45180628
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazine-2-carboxamide
CID 45205053
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 45170550
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
CID 126465143
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 45209724
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 42248010
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 45204878
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 45178943
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]oxolane-3-carboxamide
CID 45184270
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide
CID 45187666
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94532725
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 42372483

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 42429003) is N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is CCCC[C@@H]1CN(CCNC(=O)CCc2c(C)nn(C)c2C)Cc2ccccc2O1.
What is the InChIKey of N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is QWCRRBFJDMFHTA-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-5-6-10-21-17-28(16-20-9-7-8-11-23(20)30-21)15-14-25-24(29)13-12-22-18(2)26-27(4)19(22)3/h7-9,11,21H,5-6,10,12-17H2,1-4H3,(H,25,29)/t21-/m1/s1.
What are the key properties of N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 412.58 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 42429003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).