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

C18H22N4O2 — CID 45165893

IUPACN-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide
SMILESCc1ccc2c(c1)CN(CCNC(=O)c1cnccn1)CC(C)O2
InChIInChI=1S/C18H22N4O2/c1-13-3-4-17-15(9-13)12-22(11-14(2)24-17)8-7-21-18(23)16-10-19-5-6-20-16/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,21,23)
InChIKeySUDTUVMWKBTWOE-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.80
Rot. Bonds4

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

N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide (PubChem CID 45165893) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide
PubChem CID45165893
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide
SMILESCc1ccc2c(c1)CN(CCNC(=O)c1cnccn1)CC(C)O2
InChIInChI=1S/C18H22N4O2/c1-13-3-4-17-15(9-13)12-22(11-14(2)24-17)8-7-21-18(23)16-10-19-5-6-20-16/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,21,23)
InChIKeySUDTUVMWKBTWOE-UHFFFAOYSA-N
XLogP1.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 45165586
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 45202259
N-[2-(3-methylpiperidin-1-yl)ethyl]pyrazine-2-carboxamide
CID 47035916
(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
2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide
CID 45192520
N-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazine-2-carboxamide
CID 141475453
N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 126467289
3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide
CID 124749610
N-[3-(3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]pyrazine-2-carboxamide
CID 122395103
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 26317007
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazine-2-carboxamide
CID 45205053
N-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]pyrazine-2-carboxamide
CID 71689715

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide (CID 45165893) is N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide is Cc1ccc2c(c1)CN(CCNC(=O)c1cnccn1)CC(C)O2.
What is the InChIKey of N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide?
The InChIKey is SUDTUVMWKBTWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-3-4-17-15(9-13)12-22(11-14(2)24-17)8-7-21-18(23)16-10-19-5-6-20-16/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide?
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]pyrazine-2-carboxamide is sourced from PubChem (CID 45165893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).