tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

C24H31FN4O2 — CID 59312330

IUPACtert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(Cc3ccc(F)cc3)nc(N3CCCC3)c2CC1
InChIInChI=1S/C24H31FN4O2/c1-24(2,3)31-23(30)29-14-10-19-20(11-15-29)26-21(16-17-6-8-18(25)9-7-17)27-22(19)28-12-4-5-13-28/h6-9H,4-5,10-16H2,1-3H3
InChIKeyDOLWQJCFYHXTAM-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 59312330) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID59312330
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Nametert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(Cc3ccc(F)cc3)nc(N3CCCC3)c2CC1
InChIInChI=1S/C24H31FN4O2/c1-24(2,3)31-23(30)29-14-10-19-20(11-15-29)26-21(16-17-6-8-18(25)9-7-17)27-22(19)28-12-4-5-13-28/h6-9H,4-5,10-16H2,1-3H3
InChIKeyDOLWQJCFYHXTAM-UHFFFAOYSA-N
XLogP4.14
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 59312330) is tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(Cc3ccc(F)cc3)nc(N3CCCC3)c2CC1.
What is the InChIKey of tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is DOLWQJCFYHXTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-24(2,3)31-23(30)29-14-10-19-20(11-15-29)26-21(16-17-6-8-18(25)9-7-17)27-22(19)28-12-4-5-13-28/h6-9H,4-5,10-16H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 59312330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).