1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol

C43H48FN5O3 — CID 169145611

IUPAC1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol
SMILESOC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCCc4ccc(N=C(c5ccccc5)c5ccccc5)cc42)C3)CC1
InChIInChI=1S/C43H48FN5O3/c44-33-25-42(19-9-22-49(42)27-33)29-51-41-46-38-26-43(52-28-36(38)40(47-41)48-21-8-15-35(50)18-23-48)20-7-14-30-16-17-34(24-37(30)43)45-39(31-10-3-1-4-11-31)32-12-5-2-6-13-32/h1-6,10-13,16-17,24,33,35,50H,7-9,14-15,18-23,25-29H2/t33-,35?,42+,43?/m1/s1
InChIKeyOLBYRRLLJGANAD-SNHUMKMTSA-N
MW701.89 g/mol
LogP7.26
Rot. Bonds7

About 1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol

1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol (PubChem CID 169145611) has the molecular formula C43H48FN5O3 and a molecular weight of 701.89 g/mol. Its IUPAC name is 1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol.

Molecular Properties

Compound Name1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol
PubChem CID169145611
Molecular FormulaC43H48FN5O3
Molecular Weight701.89 g/mol
Exact Mass701.37
IUPAC Name1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol
SMILESOC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCCc4ccc(N=C(c5ccccc5)c5ccccc5)cc42)C3)CC1
InChIInChI=1S/C43H48FN5O3/c44-33-25-42(19-9-22-49(42)27-33)29-51-41-46-38-26-43(52-28-36(38)40(47-41)48-21-8-15-35(50)18-23-48)20-7-14-30-16-17-34(24-37(30)43)45-39(31-10-3-1-4-11-31)32-12-5-2-6-13-32/h1-6,10-13,16-17,24,33,35,50H,7-9,14-15,18-23,25-29H2/t33-,35?,42+,43?/m1/s1
InChIKeyOLBYRRLLJGANAD-SNHUMKMTSA-N
XLogP7.26
TPSA83.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.89
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol?
The IUPAC name of 1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol (CID 169145611) is 1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol.
What is the SMILES notation for 1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol?
The canonical SMILES for 1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol is OC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCCc4ccc(N=C(c5ccccc5)c5ccccc5)cc42)C3)CC1.
What is the InChIKey of 1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol?
The InChIKey is OLBYRRLLJGANAD-SNHUMKMTSA-N. The full InChI is InChI=1S/C43H48FN5O3/c44-33-25-42(19-9-22-49(42)27-33)29-51-41-46-38-26-43(52-28-36(38)40(47-41)48-21-8-15-35(50)18-23-48)20-7-14-30-16-17-34(24-37(30)43)45-39(31-10-3-1-4-11-31)32-12-5-2-6-13-32/h1-6,10-13,16-17,24,33,35,50H,7-9,14-15,18-23,25-29H2/t33-,35?,42+,43?/m1/s1.
What are the key properties of 1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol?
1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol has a molecular weight of 701.89 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzhydrylideneamino)-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'-yl]azepan-4-ol is sourced from PubChem (CID 169145611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).