4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C19H24N4O2 — CID 134806378

IUPAC4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(C)CCN1CCOc2cc(C(=O)Nc3ccncn3)ccc2C1
InChIInChI=1S/C19H24N4O2/c1-14(2)6-8-23-9-10-25-17-11-15(3-4-16(17)12-23)19(24)22-18-5-7-20-13-21-18/h3-5,7,11,13-14H,6,8-10,12H2,1-2H3,(H,20,21,22,24)
InChIKeyODEIHUNSQZQAAJ-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.97
Rot. Bonds5

About 4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 134806378) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID134806378
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(C)CCN1CCOc2cc(C(=O)Nc3ccncn3)ccc2C1
InChIInChI=1S/C19H24N4O2/c1-14(2)6-8-23-9-10-25-17-11-15(3-4-16(17)12-23)19(24)22-18-5-7-20-13-21-18/h3-5,7,11,13-14H,6,8-10,12H2,1-2H3,(H,20,21,22,24)
InChIKeyODEIHUNSQZQAAJ-UHFFFAOYSA-N
XLogP2.97
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 134806378) is 4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC(C)CCN1CCOc2cc(C(=O)Nc3ccncn3)ccc2C1.
What is the InChIKey of 4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is ODEIHUNSQZQAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-14(2)6-8-23-9-10-25-17-11-15(3-4-16(17)12-23)19(24)22-18-5-7-20-13-21-18/h3-5,7,11,13-14H,6,8-10,12H2,1-2H3,(H,20,21,22,24).
What are the key properties of 4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 134806378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).