4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]

C30H39FN4O2 — CID 169145451

IUPAC4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
SMILESF[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCCCC4)n2)COC2(CCCc4ccccc42)C3)C1
InChIInChI=1S/C30H39FN4O2/c31-23-17-29(12-8-16-35(29)19-23)21-36-28-32-26-18-30(13-7-10-22-9-3-4-11-25(22)30)37-20-24(26)27(33-28)34-14-5-1-2-6-15-34/h3-4,9,11,23H,1-2,5-8,10,12-21H2/t23-,29+,30?/m1/s1
InChIKeyBDENVHIFUSBZQM-PEWRRZDISA-N
MW506.67 g/mol
LogP5.12
Rot. Bonds4

About 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]

4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] (PubChem CID 169145451) has the molecular formula C30H39FN4O2 and a molecular weight of 506.67 g/mol. Its IUPAC name is 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine].

Molecular Properties

Compound Name4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
PubChem CID169145451
Molecular FormulaC30H39FN4O2
Molecular Weight506.67 g/mol
Exact Mass506.31
IUPAC Name4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
SMILESF[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCCCC4)n2)COC2(CCCc4ccccc42)C3)C1
InChIInChI=1S/C30H39FN4O2/c31-23-17-29(12-8-16-35(29)19-23)21-36-28-32-26-18-30(13-7-10-22-9-3-4-11-25(22)30)37-20-24(26)27(33-28)34-14-5-1-2-6-15-34/h3-4,9,11,23H,1-2,5-8,10,12-21H2/t23-,29+,30?/m1/s1
InChIKeyBDENVHIFUSBZQM-PEWRRZDISA-N
XLogP5.12
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] with MolForge

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Related Compounds

(1S,4S)-7-Amino-2''-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-4''-((R)-2-(methoxymethyl)azetidin-1-yl)-4-methyl-3,4,5'',8''-tetrahydro-2H-spiro[naphthalene-1,7''-pyrano[4,3-d]pyrimidine]-8-carbonitrile
CID 176214514
8-Fluoro-2''-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-5-methyl-4''-(1,4-oxazepan-4-yl)-3,4,5'',8''-tetrahydro-2H-spiro[naphthalene-1,7''-pyrano[4,3-d]pyrimidin]-7-amine
CID 176214526
(S)-7-Amino-2''-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-4''-(2,6-dioxa-9-azaspiro[3.6]decan-9-yl)-3,4,5'',8''-tetrahydro-2H-spiro[naphthalene-1,7''-pyrano[4,3-d]pyrimidine]-8-carbonitrile
CID 176214528
(1S,4S)-7-Amino-4''-((S)-3-(cyanomethyl)piperidin-1-yl)-2''-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-4-methyl-3,4,5'',8''-tetrahydro-2H-spiro[naphthalene-1,7''-pyrano[4,3-d]pyrimidine]-8-carbonitrile
CID 176214530
(1S,4S)-7-amino-4''-((R*)-4-cyanoazepan-1-yl)-2''-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-4-methyl-3,4,5'',8''-tetrahydro-2H-spiro[naphthalene-1,7''-pyrano[4,3-d]pyrimidine]-8-carbonitrile
CID 176214537
(7S)-6''-Amino-2-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-4-(1,4-oxazepan-4-yl)-2'',3'',5,8-tetrahydro-1''H-spiro[pyrano[4,3-d]pyrimidine-7,4''-[1,3]methanonaphthalene]-5''-carbonitrile
CID 176214546
6''-Amino-2-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-4-(1,4-oxazepan-4-yl)-2'',3'',5,8-tetrahydro-1''H-spiro[pyrano[4,3-d]pyrimidine-7,4''-[1,3]methanonaphthalene]-5''-carbonitrile
CID 176214558
(S)-7-Amino-4''-((S)-3-(cyanomethyl)-1,4-oxazepan-4-yl)-2''-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-3,4,5'',8''-tetrahydro-2H-spiro[naphthalene-1,7''-pyrano[4,3-d]pyrimidine]-8-carbonitrile
CID 176214584
(7R)-6''-Amino-2-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-4-(1,4-oxazepan-4-yl)-2'',3'',5,8-tetrahydro-1''H-spiro[pyrano[4,3-d]pyrimidine-7,4''-[1,3]methanonaphthalene]-5''-carbonitrile
CID 176214595
(S)-7-amino-2''-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-4''-((R)-2-(hydroxymethyl)azetidin-1-yl)-3,4,5'',8''-tetrahydro-2H-spiro[naphthalene-1,7''-pyrano[4,3-d]pyrimidine]-8-carbonitrile
CID 176214614
(1S*,4S)-7-Amino-2''-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-4''-(1,4-oxazepan-4-yl)-4-(trifluoromethyl)-3,4,5'',8''-tetrahydro-2H-spiro[naphthalene-1,7''-pyrano[4,3-d]pyrimidine]-8-carbonitrile
CID 176214621
7-Amino-2''-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-5-methyl-4''-(1,4-oxazepan-4-yl)-3,4,5'',8''-tetrahydro-2H-spiro[naphthalene-1,7''-pyrano[4,3-d]pyrimidine]-8-carbonitrile
CID 176214627

Frequently Asked Questions

What is the IUPAC name of 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]?
The IUPAC name of 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] (CID 169145451) is 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine].
What is the SMILES notation for 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]?
The canonical SMILES for 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] is F[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCCCC4)n2)COC2(CCCc4ccccc42)C3)C1.
What is the InChIKey of 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]?
The InChIKey is BDENVHIFUSBZQM-PEWRRZDISA-N. The full InChI is InChI=1S/C30H39FN4O2/c31-23-17-29(12-8-16-35(29)19-23)21-36-28-32-26-18-30(13-7-10-22-9-3-4-11-25(22)30)37-20-24(26)27(33-28)34-14-5-1-2-6-15-34/h3-4,9,11,23H,1-2,5-8,10,12-21H2/t23-,29+,30?/m1/s1.
What are the key properties of 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]?
4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] has a molecular weight of 506.67 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(azepan-1-yl)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] is sourced from PubChem (CID 169145451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).