9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C29H32FN3O3 — CID 72721699

IUPAC9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCOCC1(N2CC3(CCN(Cc4ccc(-c5ccc6cccnc6c5)cc4F)CC3)OCC2=O)CC1
InChIInChI=1S/C29H32FN3O3/c1-35-20-28(8-9-28)33-19-29(36-18-27(33)34)10-13-32(14-11-29)17-24-7-6-22(15-25(24)30)23-5-4-21-3-2-12-31-26(21)16-23/h2-7,12,15-16H,8-11,13-14,17-20H2,1H3
InChIKeyNASJOPOXLJGPTO-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.41
Rot. Bonds6

About 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72721699) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID72721699
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCOCC1(N2CC3(CCN(Cc4ccc(-c5ccc6cccnc6c5)cc4F)CC3)OCC2=O)CC1
InChIInChI=1S/C29H32FN3O3/c1-35-20-28(8-9-28)33-19-29(36-18-27(33)34)10-13-32(14-11-29)17-24-7-6-22(15-25(24)30)23-5-4-21-3-2-12-31-26(21)16-23/h2-7,12,15-16H,8-11,13-14,17-20H2,1H3
InChIKeyNASJOPOXLJGPTO-UHFFFAOYSA-N
XLogP4.41
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Fas-IN-1
CID 69085357
1-[4-[[6-Fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]piperazin-1-yl]propan-1-one
CID 155555977
(E)-1-morpholin-4-yl-3-(3-quinolin-7-yl-4-pyridinyl)prop-2-en-1-one
CID 164626323
N-[2-(4-fluorophenyl)-1-[1-(quinolin-7-ylmethyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 56854929
(2R)-4-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)-N-(quinolin-6-ylmethyl)morpholine-2-carboxamide
CID 16755477
(2R)-4-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-N-(quinolin-6-ylmethyl)morpholine-2-carboxamide
CID 16755478
4-[3-[3-(3-Fluorophenyl)quinolin-7-yl]propyl]morpholine
CID 19063717
4-[3-[3-(3-Fluorophenyl)quinolin-7-yl]prop-2-ynyl]morpholine
CID 19063736
1-(5-Fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone
CID 23160794
2-[2-Fluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone
CID 59392752
[3-[8-[3,5-Difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-1-methyl-2,3-dihydropyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 68178042
9-[4-(3-Fluoroquinolin-7-yl)phenyl]sulfonyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69082525

Frequently Asked Questions

What is the IUPAC name of 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 72721699) is 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is COCC1(N2CC3(CCN(Cc4ccc(-c5ccc6cccnc6c5)cc4F)CC3)OCC2=O)CC1.
What is the InChIKey of 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is NASJOPOXLJGPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-35-20-28(8-9-28)33-19-29(36-18-27(33)34)10-13-32(14-11-29)17-24-7-6-22(15-25(24)30)23-5-4-21-3-2-12-31-26(21)16-23/h2-7,12,15-16H,8-11,13-14,17-20H2,1H3.
What are the key properties of 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 489.59 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72721699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).