2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

C19H19N5O2 — CID 56907203

IUPAC2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESC=CCNc1ncnc2c1CCN(C(=O)c1onc3ccccc13)CC2
InChIInChI=1S/C19H19N5O2/c1-2-9-20-18-14-7-10-24(11-8-15(14)21-12-22-18)19(25)17-13-5-3-4-6-16(13)23-26-17/h2-6,12H,1,7-11H2,(H,20,21,22)
InChIKeyVVMTYNLCOULVAC-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.46
Rot. Bonds4

About 2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 56907203) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Name2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID56907203
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESC=CCNc1ncnc2c1CCN(C(=O)c1onc3ccccc13)CC2
InChIInChI=1S/C19H19N5O2/c1-2-9-20-18-14-7-10-24(11-8-15(14)21-12-22-18)19(25)17-13-5-3-4-6-16(13)23-26-17/h2-6,12H,1,7-11H2,(H,20,21,22)
InChIKeyVVMTYNLCOULVAC-UHFFFAOYSA-N
XLogP2.46
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of 2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 56907203) is 2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for 2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for 2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is C=CCNc1ncnc2c1CCN(C(=O)c1onc3ccccc13)CC2.
What is the InChIKey of 2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is VVMTYNLCOULVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-2-9-20-18-14-7-10-24(11-8-15(14)21-12-22-18)19(25)17-13-5-3-4-6-16(13)23-26-17/h2-6,12H,1,7-11H2,(H,20,21,22).
What are the key properties of 2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 349.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzoxazol-3-yl-[4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 56907203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).