(3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine

C14H15N3O — CID 172908762

IUPAC(3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESC[C@H]1COc2ccc(-c3cncnc3)cc2CN1
InChIInChI=1S/C14H15N3O/c1-10-8-18-14-3-2-11(4-12(14)7-17-10)13-5-15-9-16-6-13/h2-6,9-10,17H,7-8H2,1H3/t10-/m0/s1
InChIKeyWEMDQJFVHOOWBO-JTQLQIEISA-N
MW241.29 g/mol
LogP2.01
Rot. Bonds1

About (3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine

(3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 172908762) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is (3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name(3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID172908762
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name(3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESC[C@H]1COc2ccc(-c3cncnc3)cc2CN1
InChIInChI=1S/C14H15N3O/c1-10-8-18-14-3-2-11(4-12(14)7-17-10)13-5-15-9-16-6-13/h2-6,9-10,17H,7-8H2,1H3/t10-/m0/s1
InChIKeyWEMDQJFVHOOWBO-JTQLQIEISA-N
XLogP2.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of (3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 172908762) is (3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for (3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for (3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine is C[C@H]1COc2ccc(-c3cncnc3)cc2CN1.
What is the InChIKey of (3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is WEMDQJFVHOOWBO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15N3O/c1-10-8-18-14-3-2-11(4-12(14)7-17-10)13-5-15-9-16-6-13/h2-6,9-10,17H,7-8H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
(3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 241.29 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 172908762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).