CID 123483409

C17H17F3N3O6S- — CID 123483409

IUPAC—
SMILESC[C@H]1COC2(CCN(C3=NC(=O)C4C=C(C(F)(F)F)C=C([N+](=O)[O-])C4=[S-]3=O)CC2)O1
InChIInChI=1S/C17H17F3N3O6S/c1-9-8-28-16(29-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)30(15)27/h6-7,9,11H,2-5,8H2,1H3/q-1/t9-,11?/m0/s1
InChIKeySIXMBRCOXSPDRJ-FTNKSUMCSA-N
MW448.40 g/mol
LogP1.53
Rot. Bonds1

About CID 123483409

CID 123483409 (PubChem CID 123483409) has the molecular formula C17H17F3N3O6S- and a molecular weight of 448.40 g/mol.

Molecular Properties

Compound NameCID 123483409
PubChem CID123483409
Molecular FormulaC17H17F3N3O6S-
Molecular Weight448.40 g/mol
Exact Mass448.08
IUPAC Name—
SMILESC[C@H]1COC2(CCN(C3=NC(=O)C4C=C(C(F)(F)F)C=C([N+](=O)[O-])C4=[S-]3=O)CC2)O1
InChIInChI=1S/C17H17F3N3O6S/c1-9-8-28-16(29-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)30(15)27/h6-7,9,11H,2-5,8H2,1H3/q-1/t9-,11?/m0/s1
InChIKeySIXMBRCOXSPDRJ-FTNKSUMCSA-N
XLogP1.53
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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CID 134372787
5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one
CID 165100894
2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one
CID 158904351
3-methyl-1,4-dioxaspiro[4.5]decan-8-one
CID 23170968
7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133293327
(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane
CID 7176886
1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 174734605
1-[(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]cyclohexan-1-ol
CID 71930292
1-[[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methyl]cyclohexan-1-ol
CID 97094817
2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine
CID 113346468
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Frequently Asked Questions

What is the IUPAC name of CID 123483409?
The IUPAC name of CID 123483409 (CID 123483409) is not available.
What is the SMILES notation for CID 123483409?
The canonical SMILES for CID 123483409 is C[C@H]1COC2(CCN(C3=NC(=O)C4C=C(C(F)(F)F)C=C([N+](=O)[O-])C4=[S-]3=O)CC2)O1.
What is the InChIKey of CID 123483409?
The InChIKey is SIXMBRCOXSPDRJ-FTNKSUMCSA-N. The full InChI is InChI=1S/C17H17F3N3O6S/c1-9-8-28-16(29-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)30(15)27/h6-7,9,11H,2-5,8H2,1H3/q-1/t9-,11?/m0/s1.
What are the key properties of CID 123483409?
CID 123483409 has a molecular weight of 448.40 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123483409 is sourced from PubChem (CID 123483409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).