(9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

C26H39F2N3O3 — CID 110073843

IUPAC(9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cc(F)cc(F)c1)CC2
InChIInChI=1S/C26H39F2N3O3/c1-19(2)14-23-24(32)29-9-5-13-34-12-4-3-6-26(25(33)30-23)7-10-31(11-8-26)18-20-15-21(27)17-22(28)16-20/h15-17,19,23H,3-14,18H2,1-2H3,(H,29,32)(H,30,33)/t23-/m0/s1
InChIKeyUCHPFZCCHYUOAK-QHCPKHFHSA-N
MW479.61 g/mol
LogP3.78
Rot. Bonds4

About (9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

(9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (PubChem CID 110073843) has the molecular formula C26H39F2N3O3 and a molecular weight of 479.61 g/mol. Its IUPAC name is (9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.

Molecular Properties

Compound Name(9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
PubChem CID110073843
Molecular FormulaC26H39F2N3O3
Molecular Weight479.61 g/mol
Exact Mass479.30
IUPAC Name(9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cc(F)cc(F)c1)CC2
InChIInChI=1S/C26H39F2N3O3/c1-19(2)14-23-24(32)29-9-5-13-34-12-4-3-6-26(25(33)30-23)7-10-31(11-8-26)18-20-15-21(27)17-22(28)16-20/h15-17,19,23H,3-14,18H2,1-2H3,(H,29,32)(H,30,33)/t23-/m0/s1
InChIKeyUCHPFZCCHYUOAK-QHCPKHFHSA-N
XLogP3.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110073839
(9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072217
(3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione
CID 110072265
(9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 133080334
(9S,12S)-3-[(2,6-difluorophenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072215
(9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072202
(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110065594
(9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 155994104
(9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 155994093
(9S,12S)-3-[(2,3-difluorophenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072212
(9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 133079163
(4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072175

Frequently Asked Questions

What is the IUPAC name of (9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The IUPAC name of (9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (CID 110073843) is (9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.
What is the SMILES notation for (9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The canonical SMILES for (9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cc(F)cc(F)c1)CC2.
What is the InChIKey of (9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The InChIKey is UCHPFZCCHYUOAK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H39F2N3O3/c1-19(2)14-23-24(32)29-9-5-13-34-12-4-3-6-26(25(33)30-23)7-10-31(11-8-26)18-20-15-21(27)17-22(28)16-20/h15-17,19,23H,3-14,18H2,1-2H3,(H,29,32)(H,30,33)/t23-/m0/s1.
What are the key properties of (9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
(9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione has a molecular weight of 479.61 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is sourced from PubChem (CID 110073843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).