(1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid

C18H24N4O5 — CID 171710710

IUPAC(1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
SMILESCC(=O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)NC1CNC1)n1c2cccc1=O.O=CO
InChIInChI=1S/C17H22N4O3.CH2O2/c1-10(22)20-8-11-5-12(9-20)16(17(24)19-13-6-18-7-13)21-14(11)3-2-4-15(21)23;2-1-3/h2-4,11-13,16,18H,5-9H2,1H3,(H,19,24);1H,(H,2,3)/t11-,12+,16-;/m1./s1
InChIKeyLNQSWYPXLDCQRQ-FLHZUECGSA-N
MW376.41 g/mol
LogP-0.86
Rot. Bonds2

About (1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid

(1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid (PubChem CID 171710710) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is (1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid.

Molecular Properties

Compound Name(1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
PubChem CID171710710
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name(1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
SMILESCC(=O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)NC1CNC1)n1c2cccc1=O.O=CO
InChIInChI=1S/C17H22N4O3.CH2O2/c1-10(22)20-8-11-5-12(9-20)16(17(24)19-13-6-18-7-13)21-14(11)3-2-4-15(21)23;2-1-3/h2-4,11-13,16,18H,5-9H2,1H3,(H,19,24);1H,(H,2,3)/t11-,12+,16-;/m1./s1
InChIKeyLNQSWYPXLDCQRQ-FLHZUECGSA-N
XLogP-0.86
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169420320
(1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
CID 171708893
(1R,8R,9S)-11-acetyl-6-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169422383
(1R,9S)-11-acetyl-N-(1H-indol-4-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169420704
(1R,8R,9S)-11-acetyl-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169416828
(1R,8S,9S)-N-(4-fluorophenyl)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide;formic acid
CID 171322756
(1R,8R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171915065
(1R,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171910664
(1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171708012
(1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171912445
N-[[(1R,8R,9S)-11-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;hydrochloride
CID 171708327
formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171339927

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid?
The IUPAC name of (1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid (CID 171710710) is (1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid.
What is the SMILES notation for (1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid?
The canonical SMILES for (1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid is CC(=O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)NC1CNC1)n1c2cccc1=O.O=CO.
What is the InChIKey of (1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid?
The InChIKey is LNQSWYPXLDCQRQ-FLHZUECGSA-N. The full InChI is InChI=1S/C17H22N4O3.CH2O2/c1-10(22)20-8-11-5-12(9-20)16(17(24)19-13-6-18-7-13)21-14(11)3-2-4-15(21)23;2-1-3/h2-4,11-13,16,18H,5-9H2,1H3,(H,19,24);1H,(H,2,3)/t11-,12+,16-;/m1./s1.
What are the key properties of (1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid?
(1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid has a molecular weight of 376.41 g/mol, XLogP of -0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid is sourced from PubChem (CID 171710710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).