8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid

C19H28F2N2O4 — CID 171694032

IUPAC8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid
SMILESCC(C)N1CCOC2(COCCN(Cc3ccc(F)c(F)c3)C2)C1.O=CO
InChIInChI=1S/C18H26F2N2O2.CH2O2/c1-14(2)22-6-8-24-18(12-22)11-21(5-7-23-13-18)10-15-3-4-16(19)17(20)9-15;2-1-3/h3-4,9,14H,5-8,10-13H2,1-2H3;1H,(H,2,3)
InChIKeyQYMUCMFKMXZIQW-UHFFFAOYSA-N
MW386.44 g/mol
LogP1.98
Rot. Bonds3

About 8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid

8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid (PubChem CID 171694032) has the molecular formula C19H28F2N2O4 and a molecular weight of 386.44 g/mol. Its IUPAC name is 8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid.

Molecular Properties

Compound Name8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid
PubChem CID171694032
Molecular FormulaC19H28F2N2O4
Molecular Weight386.44 g/mol
Exact Mass386.20
IUPAC Name8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid
SMILESCC(C)N1CCOC2(COCCN(Cc3ccc(F)c(F)c3)C2)C1.O=CO
InChIInChI=1S/C18H26F2N2O2.CH2O2/c1-14(2)22-6-8-24-18(12-22)11-21(5-7-23-13-18)10-15-3-4-16(19)17(20)9-15;2-1-3/h3-4,9,14H,5-8,10-13H2,1-2H3;1H,(H,2,3)
InChIKeyQYMUCMFKMXZIQW-UHFFFAOYSA-N
XLogP1.98
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(6S)-4-[(4-methoxyphenyl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97372995
8-[(3-methoxyphenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 155877545
(6S)-4-[(5-methylfuran-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97372989
8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 155858188
4-[(3-methoxyphenyl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 155877754
1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97373177
(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-4-ylmethanone
CID 131640395
(3,4-difluorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724260
(5R,7S)-2-[(3,4-difluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane
CID 155876672
1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 131650230
(6S)-4-[(4-methoxyphenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373139
N,N-dimethyl-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155847814

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid?
The IUPAC name of 8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid (CID 171694032) is 8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid.
What is the SMILES notation for 8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid?
The canonical SMILES for 8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid is CC(C)N1CCOC2(COCCN(Cc3ccc(F)c(F)c3)C2)C1.O=CO.
What is the InChIKey of 8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid?
The InChIKey is QYMUCMFKMXZIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O2.CH2O2/c1-14(2)22-6-8-24-18(12-22)11-21(5-7-23-13-18)10-15-3-4-16(19)17(20)9-15;2-1-3/h3-4,9,14H,5-8,10-13H2,1-2H3;1H,(H,2,3).
What are the key properties of 8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid?
8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid has a molecular weight of 386.44 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;formic acid is sourced from PubChem (CID 171694032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).