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

C30H39FN4O3 — CID 176703614

IUPAC4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]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(N3CCCCCC3)c2CO1
InChIInChI=1S/C30H39FN4O3/c31-22-16-29(10-6-14-35(29)18-22)20-37-28-32-26-17-30(11-5-7-21-8-9-23(36)15-25(21)30)38-19-24(26)27(33-28)34-12-3-1-2-4-13-34/h8-9,15,22,36H,1-7,10-14,16-20H2/t22?,29-,30?/m0/s1
InChIKeyYCNYCMFEJUPPDQ-VITGDIARSA-N
MW522.67 g/mol
LogP4.82
Rot. Bonds4

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

4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol (PubChem CID 176703614) has the molecular formula C30H39FN4O3 and a molecular weight of 522.67 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol
PubChem CID176703614
Molecular FormulaC30H39FN4O3
Molecular Weight522.67 g/mol
Exact Mass522.30
IUPAC Name4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]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(N3CCCCCC3)c2CO1
InChIInChI=1S/C30H39FN4O3/c31-22-16-29(10-6-14-35(29)18-22)20-37-28-32-26-17-30(11-5-7-21-8-9-23(36)15-25(21)30)38-19-24(26)27(33-28)34-12-3-1-2-4-13-34/h8-9,15,22,36H,1-7,10-14,16-20H2/t22?,29-,30?/m0/s1
InChIKeyYCNYCMFEJUPPDQ-VITGDIARSA-N
XLogP4.82
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]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 6-23
CID 172366914
US20240383922, Example 4-1
CID 172366926
US20240383922, Example 6-19
CID 172366931
US20240383922, Example 8-3
CID 172366936
US20240383922, Example 22-6
CID 172366962
US20240383922, Example 22-8
CID 172366966
US20240383922, Example 3-1
CID 172366979
US20240383922, Example 4-2
CID 172366980
US20240383922, Example 6-27
CID 172366990
US20240383922, Example 6-8
CID 172367012

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol?
The IUPAC name of 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol (CID 176703614) is 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol.
What is the SMILES notation for 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol?
The canonical SMILES for 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]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(N3CCCCCC3)c2CO1.
What is the InChIKey of 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol?
The InChIKey is YCNYCMFEJUPPDQ-VITGDIARSA-N. The full InChI is InChI=1S/C30H39FN4O3/c31-22-16-29(10-6-14-35(29)18-22)20-37-28-32-26-17-30(11-5-7-21-8-9-23(36)15-25(21)30)38-19-24(26)27(33-28)34-12-3-1-2-4-13-34/h8-9,15,22,36H,1-7,10-14,16-20H2/t22?,29-,30?/m0/s1.
What are the key properties of 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol?
4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol has a molecular weight of 522.67 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol is sourced from PubChem (CID 176703614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).