(2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide

C19H22N4O3 — CID 95793724

IUPAC(2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2
InChIInChI=1S/C19H22N4O3/c1-3-11-20-17(25)13(2)23-12-10-19(9-8-16(23)24)21-15-7-5-4-6-14(15)18(26)22-19/h1,4-7,13,21H,8-12H2,2H3,(H,20,25)(H,22,26)/t13-,19-/m0/s1
InChIKeyHCDKSZSHZWKFJT-DJJJIMSYSA-N
MW354.41 g/mol
LogP0.69
Rot. Bonds3

About (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide

(2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide (PubChem CID 95793724) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide
PubChem CID95793724
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2
InChIInChI=1S/C19H22N4O3/c1-3-11-20-17(25)13(2)23-12-10-19(9-8-16(23)24)21-15-7-5-4-6-14(15)18(26)22-19/h1,4-7,13,21H,8-12H2,2H3,(H,20,25)(H,22,26)/t13-,19-/m0/s1
InChIKeyHCDKSZSHZWKFJT-DJJJIMSYSA-N
XLogP0.69
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide?
The IUPAC name of (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide (CID 95793724) is (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide?
The canonical SMILES for (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide is C#CCNC(=O)[C@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2.
What is the InChIKey of (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide?
The InChIKey is HCDKSZSHZWKFJT-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-11-20-17(25)13(2)23-12-10-19(9-8-16(23)24)21-15-7-5-4-6-14(15)18(26)22-19/h1,4-7,13,21H,8-12H2,2H3,(H,20,25)(H,22,26)/t13-,19-/m0/s1.
What are the key properties of (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide?
(2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide has a molecular weight of 354.41 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 95793724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).