(7S)-7-pyrimidin-4-yl-1,4-oxazepane

C9H13N3O — CID 96743058

IUPAC(7S)-7-pyrimidin-4-yl-1,4-oxazepane
SMILESc1cc([C@@H]2CCNCCO2)ncn1
InChIInChI=1S/C9H13N3O/c1-3-11-7-12-8(1)9-2-4-10-5-6-13-9/h1,3,7,9-10H,2,4-6H2/t9-/m0/s1
InChIKeyVQEWAIWIYGHBKP-VIFPVBQESA-N
MW179.22 g/mol
LogP0.53
Rot. Bonds1

About (7S)-7-pyrimidin-4-yl-1,4-oxazepane

(7S)-7-pyrimidin-4-yl-1,4-oxazepane (PubChem CID 96743058) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is (7S)-7-pyrimidin-4-yl-1,4-oxazepane.

Molecular Properties

Compound Name(7S)-7-pyrimidin-4-yl-1,4-oxazepane
PubChem CID96743058
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name(7S)-7-pyrimidin-4-yl-1,4-oxazepane
SMILESc1cc([C@@H]2CCNCCO2)ncn1
InChIInChI=1S/C9H13N3O/c1-3-11-7-12-8(1)9-2-4-10-5-6-13-9/h1,3,7,9-10H,2,4-6H2/t9-/m0/s1
InChIKeyVQEWAIWIYGHBKP-VIFPVBQESA-N
XLogP0.53
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-pyrimidin-4-yl-1,4-oxazepane?
The IUPAC name of (7S)-7-pyrimidin-4-yl-1,4-oxazepane (CID 96743058) is (7S)-7-pyrimidin-4-yl-1,4-oxazepane.
What is the SMILES notation for (7S)-7-pyrimidin-4-yl-1,4-oxazepane?
The canonical SMILES for (7S)-7-pyrimidin-4-yl-1,4-oxazepane is c1cc([C@@H]2CCNCCO2)ncn1.
What is the InChIKey of (7S)-7-pyrimidin-4-yl-1,4-oxazepane?
The InChIKey is VQEWAIWIYGHBKP-VIFPVBQESA-N. The full InChI is InChI=1S/C9H13N3O/c1-3-11-7-12-8(1)9-2-4-10-5-6-13-9/h1,3,7,9-10H,2,4-6H2/t9-/m0/s1.
What are the key properties of (7S)-7-pyrimidin-4-yl-1,4-oxazepane?
(7S)-7-pyrimidin-4-yl-1,4-oxazepane has a molecular weight of 179.22 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-pyrimidin-4-yl-1,4-oxazepane is sourced from PubChem (CID 96743058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).