N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C21H22N2O5 — CID 155624540

IUPACN-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCC(=O)N[C@H]1CCc2cc(CO)c(CO)c(C=O)c2-c2ccc(N)c(=O)cc21
InChIInChI=1S/C21H22N2O5/c1-11(27)23-19-5-2-12-6-13(8-24)16(9-25)17(10-26)21(12)14-3-4-18(22)20(28)7-15(14)19/h3-4,6-7,10,19,24-25H,2,5,8-9H2,1H3,(H2,22,28)(H,23,27)/t19-/m0/s1
InChIKeyVYQJSCRHVSBVSG-IBGZPJMESA-N
MW382.42 g/mol
LogP1.22
Rot. Bonds4

About N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 155624540) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID155624540
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC NameN-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCC(=O)N[C@H]1CCc2cc(CO)c(CO)c(C=O)c2-c2ccc(N)c(=O)cc21
InChIInChI=1S/C21H22N2O5/c1-11(27)23-19-5-2-12-6-13(8-24)16(9-25)17(10-26)21(12)14-3-4-18(22)20(28)7-15(14)19/h3-4,6-7,10,19,24-25H,2,5,8-9H2,1H3,(H2,22,28)(H,23,27)/t19-/m0/s1
InChIKeyVYQJSCRHVSBVSG-IBGZPJMESA-N
XLogP1.22
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 155624540) is N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is CC(=O)N[C@H]1CCc2cc(CO)c(CO)c(C=O)c2-c2ccc(N)c(=O)cc21.
What is the InChIKey of N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is VYQJSCRHVSBVSG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O5/c1-11(27)23-19-5-2-12-6-13(8-24)16(9-25)17(10-26)21(12)14-3-4-18(22)20(28)7-15(14)19/h3-4,6-7,10,19,24-25H,2,5,8-9H2,1H3,(H2,22,28)(H,23,27)/t19-/m0/s1.
What are the key properties of N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 382.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-10-amino-1-formyl-2,3-bis(hydroxymethyl)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 155624540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).