N-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide

C21H25FN4O4 — CID 54682233

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCCCC2N1CCOCC1
InChIInChI=1S/C21H25FN4O4/c22-15-6-4-14(5-7-15)13-23-20(28)17-18(27)21(29)26-8-2-1-3-16(19(26)24-17)25-9-11-30-12-10-25/h4-7,16,27H,1-3,8-13H2,(H,23,28)
InChIKeyCWVAOQNFCNBWNX-UHFFFAOYSA-N
MW416.45 g/mol
LogP1.58
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide (PubChem CID 54682233) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
PubChem CID54682233
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCCCC2N1CCOCC1
InChIInChI=1S/C21H25FN4O4/c22-15-6-4-14(5-7-15)13-23-20(28)17-18(27)21(29)26-8-2-1-3-16(19(26)24-17)25-9-11-30-12-10-25/h4-7,16,27H,1-3,8-13H2,(H,23,28)
InChIKeyCWVAOQNFCNBWNX-UHFFFAOYSA-N
XLogP1.58
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide (CID 54682233) is N-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCCCC2N1CCOCC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The InChIKey is CWVAOQNFCNBWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4/c22-15-6-4-14(5-7-15)13-23-20(28)17-18(27)21(29)26-8-2-1-3-16(19(26)24-17)25-9-11-30-12-10-25/h4-7,16,27H,1-3,8-13H2,(H,23,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide has a molecular weight of 416.45 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide is sourced from PubChem (CID 54682233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).