(2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide

C23H28N4O4 — CID 92562568

IUPAC(2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide
SMILESCc1ccn(CCNC(=O)[C@H](C)N2CC[C@]3(CCC2=O)CC(=O)c2ccccc2O3)n1
InChIInChI=1S/C23H28N4O4/c1-16-8-12-26(25-16)14-11-24-22(30)17(2)27-13-10-23(9-7-21(27)29)15-19(28)18-5-3-4-6-20(18)31-23/h3-6,8,12,17H,7,9-11,13-15H2,1-2H3,(H,24,30)/t17-,23+/m0/s1
InChIKeyDKCLRKPZFRDGOC-GAJHUEQPSA-N
MW424.50 g/mol
LogP2.11
Rot. Bonds5

About (2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide

(2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide (PubChem CID 92562568) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide
PubChem CID92562568
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide
SMILESCc1ccn(CCNC(=O)[C@H](C)N2CC[C@]3(CCC2=O)CC(=O)c2ccccc2O3)n1
InChIInChI=1S/C23H28N4O4/c1-16-8-12-26(25-16)14-11-24-22(30)17(2)27-13-10-23(9-7-21(27)29)15-19(28)18-5-3-4-6-20(18)31-23/h3-6,8,12,17H,7,9-11,13-15H2,1-2H3,(H,24,30)/t17-,23+/m0/s1
InChIKeyDKCLRKPZFRDGOC-GAJHUEQPSA-N
XLogP2.11
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide (CID 92562568) is (2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide is Cc1ccn(CCNC(=O)[C@H](C)N2CC[C@]3(CCC2=O)CC(=O)c2ccccc2O3)n1.
What is the InChIKey of (2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide?
The InChIKey is DKCLRKPZFRDGOC-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-16-8-12-26(25-16)14-11-24-22(30)17(2)27-13-10-23(9-7-21(27)29)15-19(28)18-5-3-4-6-20(18)31-23/h3-6,8,12,17H,7,9-11,13-15H2,1-2H3,(H,24,30)/t17-,23+/m0/s1.
What are the key properties of (2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide?
(2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide has a molecular weight of 424.50 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide is sourced from PubChem (CID 92562568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).