(2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone

C24H27ClFNO3 — CID 110154827

IUPAC(2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone
SMILESCC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(C(=O)c1ccccc1Cl)CCO2
InChIInChI=1S/C24H27ClFNO3/c1-16(2)20-13-24(15-29-22(20)17-7-9-18(26)10-8-17)14-27(11-12-30-24)23(28)19-5-3-4-6-21(19)25/h3-10,16,20,22H,11-15H2,1-2H3/t20-,22-,24-/m0/s1
InChIKeyZJLANJJDHGGMTD-SSPYTLHUSA-N
MW431.94 g/mol
LogP5.12
Rot. Bonds3

About (2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone

(2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone (PubChem CID 110154827) has the molecular formula C24H27ClFNO3 and a molecular weight of 431.94 g/mol. Its IUPAC name is (2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone
PubChem CID110154827
Molecular FormulaC24H27ClFNO3
Molecular Weight431.94 g/mol
Exact Mass431.17
IUPAC Name(2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone
SMILESCC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(C(=O)c1ccccc1Cl)CCO2
InChIInChI=1S/C24H27ClFNO3/c1-16(2)20-13-24(15-29-22(20)17-7-9-18(26)10-8-17)14-27(11-12-30-24)23(28)19-5-3-4-6-21(19)25/h3-10,16,20,22H,11-15H2,1-2H3/t20-,22-,24-/m0/s1
InChIKeyZJLANJJDHGGMTD-SSPYTLHUSA-N
XLogP5.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone with MolForge

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Related Compounds

[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone
CID 110154731
1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 110154911
1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 110154792
(2-chlorophenyl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 97449217
(6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane
CID 110154668
(3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
CID 95726443
N-[2-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]acetamide
CID 110154675
(2-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025470
[8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone
CID 171698895
(3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93151535
[(6R)-8-methyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 95043133
(2,2-dimethylmorpholin-4-yl)-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 86981283

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone (CID 110154827) is (2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone is CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(C(=O)c1ccccc1Cl)CCO2.
What is the InChIKey of (2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone?
The InChIKey is ZJLANJJDHGGMTD-SSPYTLHUSA-N. The full InChI is InChI=1S/C24H27ClFNO3/c1-16(2)20-13-24(15-29-22(20)17-7-9-18(26)10-8-17)14-27(11-12-30-24)23(28)19-5-3-4-6-21(19)25/h3-10,16,20,22H,11-15H2,1-2H3/t20-,22-,24-/m0/s1.
What are the key properties of (2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone?
(2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone has a molecular weight of 431.94 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone is sourced from PubChem (CID 110154827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).