(1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one

C18H16ClF3N4O3 — CID 171932017

IUPAC(1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
SMILESC[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(Cl)c(C(F)(F)F)c1)CC2N=[N+]=[N-]
InChIInChI=1S/C18H16ClF3N4O3/c1-16-11(24-25-23)7-17(29-16)4-5-28-15-13(17)12(16)14(27)26(15)8-2-3-10(19)9(6-8)18(20,21)22/h2-3,6,11-13,15H,4-5,7H2,1H3/t11?,12-,13+,15+,16-,17+/m1/s1
InChIKeyORZPHHWHNOKDKY-SXSVFKLPSA-N
MW428.80 g/mol
LogP4.29
Rot. Bonds2

About (1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one

(1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one (PubChem CID 171932017) has the molecular formula C18H16ClF3N4O3 and a molecular weight of 428.80 g/mol. Its IUPAC name is (1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one.

Molecular Properties

Compound Name(1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
PubChem CID171932017
Molecular FormulaC18H16ClF3N4O3
Molecular Weight428.80 g/mol
Exact Mass428.09
IUPAC Name(1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
SMILESC[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(Cl)c(C(F)(F)F)c1)CC2N=[N+]=[N-]
InChIInChI=1S/C18H16ClF3N4O3/c1-16-11(24-25-23)7-17(29-16)4-5-28-15-13(17)12(16)14(27)26(15)8-2-3-10(19)9(6-8)18(20,21)22/h2-3,6,11-13,15H,4-5,7H2,1H3/t11?,12-,13+,15+,16-,17+/m1/s1
InChIKeyORZPHHWHNOKDKY-SXSVFKLPSA-N
XLogP4.29
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The IUPAC name of (1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one (CID 171932017) is (1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one.
What is the SMILES notation for (1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The canonical SMILES for (1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one is C[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(Cl)c(C(F)(F)F)c1)CC2N=[N+]=[N-].
What is the InChIKey of (1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The InChIKey is ORZPHHWHNOKDKY-SXSVFKLPSA-N. The full InChI is InChI=1S/C18H16ClF3N4O3/c1-16-11(24-25-23)7-17(29-16)4-5-28-15-13(17)12(16)14(27)26(15)8-2-3-10(19)9(6-8)18(20,21)22/h2-3,6,11-13,15H,4-5,7H2,1H3/t11?,12-,13+,15+,16-,17+/m1/s1.
What are the key properties of (1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
(1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one has a molecular weight of 428.80 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one is sourced from PubChem (CID 171932017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).