6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide

C23H22FN5O4 — CID 91248926

IUPAC6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide
SMILESCC1(NC(=O)c2cc(F)cc3c2OCOC3)CCCCn2c1nc(-c1ccncn1)cc2=O
InChIInChI=1S/C23H22FN5O4/c1-23(28-21(31)16-9-15(24)8-14-11-32-13-33-20(14)16)5-2-3-7-29-19(30)10-18(27-22(23)29)17-4-6-25-12-26-17/h4,6,8-10,12H,2-3,5,7,11,13H2,1H3,(H,28,31)
InChIKeyFSQKNQZSSAEWBN-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.54
Rot. Bonds3

About 6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide

6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide (PubChem CID 91248926) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is 6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide
PubChem CID91248926
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Name6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide
SMILESCC1(NC(=O)c2cc(F)cc3c2OCOC3)CCCCn2c1nc(-c1ccncn1)cc2=O
InChIInChI=1S/C23H22FN5O4/c1-23(28-21(31)16-9-15(24)8-14-11-32-13-33-20(14)16)5-2-3-7-29-19(30)10-18(27-22(23)29)17-4-6-25-12-26-17/h4,6,8-10,12H,2-3,5,7,11,13H2,1H3,(H,28,31)
InChIKeyFSQKNQZSSAEWBN-UHFFFAOYSA-N
XLogP2.54
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide?
The IUPAC name of 6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide (CID 91248926) is 6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide.
What is the SMILES notation for 6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide?
The canonical SMILES for 6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide is CC1(NC(=O)c2cc(F)cc3c2OCOC3)CCCCn2c1nc(-c1ccncn1)cc2=O.
What is the InChIKey of 6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide?
The InChIKey is FSQKNQZSSAEWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-23(28-21(31)16-9-15(24)8-14-11-32-13-33-20(14)16)5-2-3-7-29-19(30)10-18(27-22(23)29)17-4-6-25-12-26-17/h4,6,8-10,12H,2-3,5,7,11,13H2,1H3,(H,28,31).
What are the key properties of 6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide?
6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide has a molecular weight of 451.46 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(10-methyl-4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]azepin-10-yl)-4H-1,3-benzodioxine-8-carboxamide is sourced from PubChem (CID 91248926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).