tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

C22H29FN4O2 — CID 59312341

IUPACtert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCN(C)c1nc(Cc2ccc(F)cc2)nc2c1CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H29FN4O2/c1-22(2,3)29-21(28)27-12-10-17-18(11-13-27)24-19(25-20(17)26(4)5)14-15-6-8-16(23)9-7-15/h6-9H,10-14H2,1-5H3
InChIKeyCWWGDJUHNPDSLY-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 59312341) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID59312341
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Nametert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCN(C)c1nc(Cc2ccc(F)cc2)nc2c1CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H29FN4O2/c1-22(2,3)29-21(28)27-12-10-17-18(11-13-27)24-19(25-20(17)26(4)5)14-15-6-8-16(23)9-7-15/h6-9H,10-14H2,1-5H3
InChIKeyCWWGDJUHNPDSLY-UHFFFAOYSA-N
XLogP3.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 59312341) is tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is CN(C)c1nc(Cc2ccc(F)cc2)nc2c1CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is CWWGDJUHNPDSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-22(2,3)29-21(28)27-12-10-17-18(11-13-27)24-19(25-20(17)26(4)5)14-15-6-8-16(23)9-7-15/h6-9H,10-14H2,1-5H3.
What are the key properties of tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 59312341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).