4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

C17H25F2N5O — CID 56894250

IUPAC4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1nc2c(c(N3CCCC(F)(F)C3)n1)CCN(C(=O)N(C)C)CC2
InChIInChI=1S/C17H25F2N5O/c1-12-20-14-6-10-23(16(25)22(2)3)9-5-13(14)15(21-12)24-8-4-7-17(18,19)11-24/h4-11H2,1-3H3
InChIKeyHGQQSDJVWCZKCP-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.10
Rot. Bonds1

About 4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 56894250) has the molecular formula C17H25F2N5O and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound Name4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
PubChem CID56894250
Molecular FormulaC17H25F2N5O
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Name4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1nc2c(c(N3CCCC(F)(F)C3)n1)CCN(C(=O)N(C)C)CC2
InChIInChI=1S/C17H25F2N5O/c1-12-20-14-6-10-23(16(25)22(2)3)9-5-13(14)15(21-12)24-8-4-7-17(18,19)11-24/h4-11H2,1-3H3
InChIKeyHGQQSDJVWCZKCP-UHFFFAOYSA-N
XLogP2.10
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of 4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (CID 56894250) is 4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for 4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for 4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is Cc1nc2c(c(N3CCCC(F)(F)C3)n1)CCN(C(=O)N(C)C)CC2.
What is the InChIKey of 4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is HGQQSDJVWCZKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N5O/c1-12-20-14-6-10-23(16(25)22(2)3)9-5-13(14)15(21-12)24-8-4-7-17(18,19)11-24/h4-11H2,1-3H3.
What are the key properties of 4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 56894250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).