6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C20H25F2N5O2 — CID 164577661

IUPAC6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCc3nnnn3[C@H]3CCCCC3(F)F)ccc2N1
InChIInChI=1S/C20H25F2N5O2/c21-20(22)11-3-1-5-17(20)27-18(24-25-26-27)6-2-4-12-29-15-8-9-16-14(13-15)7-10-19(28)23-16/h8-9,13,17H,1-7,10-12H2,(H,23,28)/t17-/m0/s1
InChIKeyRSXIZNPMDXGFOT-KRWDZBQOSA-N
MW405.45 g/mol
LogP3.71
Rot. Bonds7

About 6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 164577661) has the molecular formula C20H25F2N5O2 and a molecular weight of 405.45 g/mol. Its IUPAC name is 6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID164577661
Molecular FormulaC20H25F2N5O2
Molecular Weight405.45 g/mol
Exact Mass405.20
IUPAC Name6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCc3nnnn3[C@H]3CCCCC3(F)F)ccc2N1
InChIInChI=1S/C20H25F2N5O2/c21-20(22)11-3-1-5-17(20)27-18(24-25-26-27)6-2-4-12-29-15-8-9-16-14(13-15)7-10-19(28)23-16/h8-9,13,17H,1-7,10-12H2,(H,23,28)/t17-/m0/s1
InChIKeyRSXIZNPMDXGFOT-KRWDZBQOSA-N
XLogP3.71
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 164577661) is 6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCCc3nnnn3[C@H]3CCCCC3(F)F)ccc2N1.
What is the InChIKey of 6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is RSXIZNPMDXGFOT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25F2N5O2/c21-20(22)11-3-1-5-17(20)27-18(24-25-26-27)6-2-4-12-29-15-8-9-16-14(13-15)7-10-19(28)23-16/h8-9,13,17H,1-7,10-12H2,(H,23,28)/t17-/m0/s1.
What are the key properties of 6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 405.45 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[(1S)-2,2-difluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 164577661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).