(4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C18H21N3O3 — CID 136696860

IUPAC(4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCc1nc(CCNC(=O)[C@@H]2CCOc3ccccc3C2)cc(=O)[nH]1
InChIInChI=1S/C18H21N3O3/c1-12-20-15(11-17(22)21-12)6-8-19-18(23)14-7-9-24-16-5-3-2-4-13(16)10-14/h2-5,11,14H,6-10H2,1H3,(H,19,23)(H,20,21,22)/t14-/m1/s1
InChIKeyXPBYIHZWKOWLNV-CQSZACIVSA-N
MW327.38 g/mol
LogP1.38
Rot. Bonds4

About (4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

(4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 136696860) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID136696860
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCc1nc(CCNC(=O)[C@@H]2CCOc3ccccc3C2)cc(=O)[nH]1
InChIInChI=1S/C18H21N3O3/c1-12-20-15(11-17(22)21-12)6-8-19-18(23)14-7-9-24-16-5-3-2-4-13(16)10-14/h2-5,11,14H,6-10H2,1H3,(H,19,23)(H,20,21,22)/t14-/m1/s1
InChIKeyXPBYIHZWKOWLNV-CQSZACIVSA-N
XLogP1.38
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide with MolForge

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Related Compounds

N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72859704
(4S)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97434258
(4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97269470
N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72874069
(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97273214
(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97272787
(4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97275205
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
CID 136737625
(4S)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446027
(4R)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446028
(4S)-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97276904
(4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97270559

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of (4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 136696860) is (4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for (4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for (4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is Cc1nc(CCNC(=O)[C@@H]2CCOc3ccccc3C2)cc(=O)[nH]1.
What is the InChIKey of (4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is XPBYIHZWKOWLNV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-20-15(11-17(22)21-12)6-8-19-18(23)14-7-9-24-16-5-3-2-4-13(16)10-14/h2-5,11,14H,6-10H2,1H3,(H,19,23)(H,20,21,22)/t14-/m1/s1.
What are the key properties of (4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
(4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 136696860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).