(2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide

C26H31N5O — CID 95342846

IUPAC(2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCCC[C@@H]1C1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C26H31N5O/c32-26(29-21-9-3-1-4-10-21)31-16-8-2-5-13-24(31)20-14-17-30(18-15-20)25-22-11-6-7-12-23(22)27-19-28-25/h1,3-4,6-7,9-12,19-20,24H,2,5,8,13-18H2,(H,29,32)/t24-/m1/s1
InChIKeySEGSWJUTGWRGFZ-XMMPIXPASA-N
MW429.57 g/mol
LogP5.32
Rot. Bonds3

About (2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide

(2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide (PubChem CID 95342846) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is (2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide
PubChem CID95342846
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name(2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCCC[C@@H]1C1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C26H31N5O/c32-26(29-21-9-3-1-4-10-21)31-16-8-2-5-13-24(31)20-14-17-30(18-15-20)25-22-11-6-7-12-23(22)27-19-28-25/h1,3-4,6-7,9-12,19-20,24H,2,5,8,13-18H2,(H,29,32)/t24-/m1/s1
InChIKeySEGSWJUTGWRGFZ-XMMPIXPASA-N
XLogP5.32
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide?
The IUPAC name of (2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide (CID 95342846) is (2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide.
What is the SMILES notation for (2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide?
The canonical SMILES for (2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide is O=C(Nc1ccccc1)N1CCCCC[C@@H]1C1CCN(c2ncnc3ccccc23)CC1.
What is the InChIKey of (2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide?
The InChIKey is SEGSWJUTGWRGFZ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N5O/c32-26(29-21-9-3-1-4-10-21)31-16-8-2-5-13-24(31)20-14-17-30(18-15-20)25-22-11-6-7-12-23(22)27-19-28-25/h1,3-4,6-7,9-12,19-20,24H,2,5,8,13-18H2,(H,29,32)/t24-/m1/s1.
What are the key properties of (2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide?
(2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide is sourced from PubChem (CID 95342846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).