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

C30H39FN4O4 — CID 176703732

IUPAC2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol
SMILESOc1ccc2c(c1)C1(CCC2)Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCCC(O)CC3)c2CO1
InChIInChI=1S/C30H39FN4O4/c31-21-15-29(9-3-12-35(29)17-21)19-38-28-32-26-16-30(10-1-4-20-6-7-23(37)14-25(20)30)39-18-24(26)27(33-28)34-11-2-5-22(36)8-13-34/h6-7,14,21-22,36-37H,1-5,8-13,15-19H2/t21?,22?,29-,30?/m0/s1
InChIKeyARKTYQKOBAMJPF-IBNLBFTFSA-N
MW538.66 g/mol
LogP3.79
Rot. Bonds4

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

2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol (PubChem CID 176703732) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is 2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol.

Molecular Properties

Compound Name2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol
PubChem CID176703732
Molecular FormulaC30H39FN4O4
Molecular Weight538.66 g/mol
Exact Mass538.30
IUPAC Name2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol
SMILESOc1ccc2c(c1)C1(CCC2)Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCCC(O)CC3)c2CO1
InChIInChI=1S/C30H39FN4O4/c31-21-15-29(9-3-12-35(29)17-21)19-38-28-32-26-16-30(10-1-4-20-6-7-23(37)14-25(20)30)39-18-24(26)27(33-28)34-11-2-5-22(36)8-13-34/h6-7,14,21-22,36-37H,1-5,8-13,15-19H2/t21?,22?,29-,30?/m0/s1
InChIKeyARKTYQKOBAMJPF-IBNLBFTFSA-N
XLogP3.79
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172171580
US20240383922, Example 6-13
CID 172366902
US20240383922, Example 22-7
CID 172366911
US20240383922, Example 6-23
CID 172366914
US20240383922, Example 6-19
CID 172366931
US20240383922, Example 8-3
CID 172366936
US20240383922, Example 22-8
CID 172366966
US20240383922, Example 6-8
CID 172367012
US20240383922, Example 6-11
CID 172367034
US20240383922, Example 20-1
CID 172367042
US20240383922, Example 6-3
CID 172367045
US20240383922, Example 6-20
CID 172367072

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol?
The IUPAC name of 2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol (CID 176703732) is 2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol.
What is the SMILES notation for 2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol?
The canonical SMILES for 2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol is Oc1ccc2c(c1)C1(CCC2)Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCCC(O)CC3)c2CO1.
What is the InChIKey of 2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol?
The InChIKey is ARKTYQKOBAMJPF-IBNLBFTFSA-N. The full InChI is InChI=1S/C30H39FN4O4/c31-21-15-29(9-3-12-35(29)17-21)19-38-28-32-26-16-30(10-1-4-20-6-7-23(37)14-25(20)30)39-18-24(26)27(33-28)34-11-2-5-22(36)8-13-34/h6-7,14,21-22,36-37H,1-5,8-13,15-19H2/t21?,22?,29-,30?/m0/s1.
What are the key properties of 2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol?
2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol has a molecular weight of 538.66 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol is sourced from PubChem (CID 176703732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).