7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one

C16H17F3N4O4 — CID 137267699

IUPAC7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCC3(O)CCCC(C(F)(F)F)C3)c([N+](=O)[O-])cc12
InChIInChI=1S/C16H17F3N4O4/c17-16(18,19)9-2-1-3-15(25,6-9)7-20-12-5-11-10(4-13(12)23(26)27)14(24)22-8-21-11/h4-5,8-9,20,25H,1-3,6-7H2,(H,21,22,24)
InChIKeyHRJXWFMNGRDCBA-UHFFFAOYSA-N
MW386.33 g/mol
LogP2.73
Rot. Bonds4

About 7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one

7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137267699) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is 7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137267699
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCC3(O)CCCC(C(F)(F)F)C3)c([N+](=O)[O-])cc12
InChIInChI=1S/C16H17F3N4O4/c17-16(18,19)9-2-1-3-15(25,6-9)7-20-12-5-11-10(4-13(12)23(26)27)14(24)22-8-21-11/h4-5,8-9,20,25H,1-3,6-7H2,(H,21,22,24)
InChIKeyHRJXWFMNGRDCBA-UHFFFAOYSA-N
XLogP2.73
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one (CID 137267699) is 7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2cc(NCC3(O)CCCC(C(F)(F)F)C3)c([N+](=O)[O-])cc12.
What is the InChIKey of 7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is HRJXWFMNGRDCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c17-16(18,19)9-2-1-3-15(25,6-9)7-20-12-5-11-10(4-13(12)23(26)27)14(24)22-8-21-11/h4-5,8-9,20,25H,1-3,6-7H2,(H,21,22,24).
What are the key properties of 7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one?
7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 386.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137267699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).