2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid

C38H50FN3O5 — CID 176954611

IUPAC2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid
SMILESCN(C(C(=O)O)c1cc(F)cc2c1C1(CC1)C(=O)C(C1CCOCC1)CC2)[C@H]1CC[C@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C38H50FN3O5/c1-42(29-10-11-30(23-29)47-18-3-2-6-28-9-7-25-5-4-17-40-36(25)41-28)34(37(44)45)32-22-27(39)21-26-8-12-31(24-13-19-46-20-14-24)35(43)38(15-16-38)33(26)32/h7,9,21-22,24,29-31,34H,2-6,8,10-20,23H2,1H3,(H,40,41)(H,44,45)/t29-,30-,31?,34?/m0/s1
InChIKeyHTIHWFIQDZLOQA-RPDBVFPQSA-N
MW647.83 g/mol
LogP6.19
Rot. Bonds11

About 2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid

2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid (PubChem CID 176954611) has the molecular formula C38H50FN3O5 and a molecular weight of 647.83 g/mol. Its IUPAC name is 2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid
PubChem CID176954611
Molecular FormulaC38H50FN3O5
Molecular Weight647.83 g/mol
Exact Mass647.37
IUPAC Name2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid
SMILESCN(C(C(=O)O)c1cc(F)cc2c1C1(CC1)C(=O)C(C1CCOCC1)CC2)[C@H]1CC[C@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C38H50FN3O5/c1-42(29-10-11-30(23-29)47-18-3-2-6-28-9-7-25-5-4-17-40-36(25)41-28)34(37(44)45)32-22-27(39)21-26-8-12-31(24-13-19-46-20-14-24)35(43)38(15-16-38)33(26)32/h7,9,21-22,24,29-31,34H,2-6,8,10-20,23H2,1H3,(H,40,41)(H,44,45)/t29-,30-,31?,34?/m0/s1
InChIKeyHTIHWFIQDZLOQA-RPDBVFPQSA-N
XLogP6.19
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.83
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid with MolForge

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Related Compounds

2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146417491
(2S)-2-[5-fluoro-2-[(3S)-oxolan-3-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146431824
(2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid
CID 176954738
2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid
CID 176954650
(2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid
CID 176954697
2-[5-fluoro-2-(1-methylcyclopentyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
CID 177029092
(2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146431834
(2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146431870
2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417365
(2R)-2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146433165
(2R)-2-[5-fluoro-2-(oxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 159706793
1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
CID 158622101

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid?
The IUPAC name of 2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid (CID 176954611) is 2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid.
What is the SMILES notation for 2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid?
The canonical SMILES for 2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid is CN(C(C(=O)O)c1cc(F)cc2c1C1(CC1)C(=O)C(C1CCOCC1)CC2)[C@H]1CC[C@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid?
The InChIKey is HTIHWFIQDZLOQA-RPDBVFPQSA-N. The full InChI is InChI=1S/C38H50FN3O5/c1-42(29-10-11-30(23-29)47-18-3-2-6-28-9-7-25-5-4-17-40-36(25)41-28)34(37(44)45)32-22-27(39)21-26-8-12-31(24-13-19-46-20-14-24)35(43)38(15-16-38)33(26)32/h7,9,21-22,24,29-31,34H,2-6,8,10-20,23H2,1H3,(H,40,41)(H,44,45)/t29-,30-,31?,34?/m0/s1.
What are the key properties of 2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid?
2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid has a molecular weight of 647.83 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-7-(oxan-4-yl)-6-oxospiro[8,9-dihydro-7H-benzo[7]annulene-5,1'-cyclopropane]-4-yl]-2-[methyl-[(1S,3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]amino]acetic acid is sourced from PubChem (CID 176954611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).