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

C30H37FN6O3 — CID 171640539

IUPAC(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
SMILESN#Cc1c(N)ccc2c1[C@@]1(CCC2)Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCOCC3)c2CO1
InChIInChI=1S/C30H37FN6O3/c31-21-14-29(7-2-10-37(29)17-21)19-39-28-34-25-15-30(8-1-4-20-5-6-24(33)22(16-32)26(20)30)40-18-23(25)27(35-28)36-9-3-12-38-13-11-36/h5-6,21H,1-4,7-15,17-19,33H2/t21-,29+,30-/m1/s1
InChIKeySHXXNEBQXOMVRQ-HAQLSYKPSA-N
MW548.66 g/mol
LogP3.42
Rot. Bonds4

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

(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 171640539) has the molecular formula C30H37FN6O3 and a molecular weight of 548.66 g/mol. Its IUPAC name is (7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

Compound Name(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
PubChem CID171640539
Molecular FormulaC30H37FN6O3
Molecular Weight548.66 g/mol
Exact Mass548.29
IUPAC Name(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
SMILESN#Cc1c(N)ccc2c1[C@@]1(CCC2)Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCOCC3)c2CO1
InChIInChI=1S/C30H37FN6O3/c31-21-14-29(7-2-10-37(29)17-21)19-39-28-34-25-15-30(8-1-4-20-5-6-24(33)22(16-32)26(20)30)40-18-23(25)27(35-28)36-9-3-12-38-13-11-36/h5-6,21H,1-4,7-15,17-19,33H2/t21-,29+,30-/m1/s1
InChIKeySHXXNEBQXOMVRQ-HAQLSYKPSA-N
XLogP3.42
TPSA109.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?
The IUPAC name of (7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 171640539) is (7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.
What is the SMILES notation for (7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?
The canonical SMILES for (7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is N#Cc1c(N)ccc2c1[C@@]1(CCC2)Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCOCC3)c2CO1.
What is the InChIKey of (7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?
The InChIKey is SHXXNEBQXOMVRQ-HAQLSYKPSA-N. The full InChI is InChI=1S/C30H37FN6O3/c31-21-14-29(7-2-10-37(29)17-21)19-39-28-34-25-15-30(8-1-4-20-5-6-24(33)22(16-32)26(20)30)40-18-23(25)27(35-28)36-9-3-12-38-13-11-36/h5-6,21H,1-4,7-15,17-19,33H2/t21-,29+,30-/m1/s1.
What are the key properties of (7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?
(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 548.66 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 171640539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).