(4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone

C27H35FN2O3 — CID 110073256

IUPAC(4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone
SMILESCN1CCOCCCCC2(CCN(C(=O)c3ccc(F)cc3)CC2)COc2ccccc2C1
InChIInChI=1S/C27H35FN2O3/c1-29-17-19-32-18-5-4-12-27(21-33-25-7-3-2-6-23(25)20-29)13-15-30(16-14-27)26(31)22-8-10-24(28)11-9-22/h2-3,6-11H,4-5,12-21H2,1H3
InChIKeyZKOPNTABDNWEMF-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.76
Rot. Bonds1

About (4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone

(4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone (PubChem CID 110073256) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is (4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone
PubChem CID110073256
Molecular FormulaC27H35FN2O3
Molecular Weight454.59 g/mol
Exact Mass454.26
IUPAC Name(4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone
SMILESCN1CCOCCCCC2(CCN(C(=O)c3ccc(F)cc3)CC2)COc2ccccc2C1
InChIInChI=1S/C27H35FN2O3/c1-29-17-19-32-18-5-4-12-27(21-33-25-7-3-2-6-23(25)20-29)13-15-30(16-14-27)26(31)22-8-10-24(28)11-9-22/h2-3,6-11H,4-5,12-21H2,1H3
InChIKeyZKOPNTABDNWEMF-UHFFFAOYSA-N
XLogP4.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone with MolForge

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Related Compounds

[3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone
CID 110073268
12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073170
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
12-methyl-1'-(2-methylpropanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073180
1'-(1-methylindole-3-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067817
1'-(1H-pyrazole-5-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067791
12-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073167
4-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl)-1H-pyridin-2-one
CID 110068742
1'-(2-methoxyacetyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133073150
1'-(2-methoxyacetyl)-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073183
1'-(6-aminopyridine-2-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067833
(2-methylphenyl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
CID 133072933

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone (CID 110073256) is (4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone is CN1CCOCCCCC2(CCN(C(=O)c3ccc(F)cc3)CC2)COc2ccccc2C1.
What is the InChIKey of (4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is ZKOPNTABDNWEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-29-17-19-32-18-5-4-12-27(21-33-25-7-3-2-6-23(25)20-29)13-15-30(16-14-27)26(31)22-8-10-24(28)11-9-22/h2-3,6-11H,4-5,12-21H2,1H3.
What are the key properties of (4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone?
(4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 454.59 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 110073256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).