1-[6-fluoro-2'-[[(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

C30H38F2N4O3 — CID 169146070

IUPAC1-[6-fluoro-2'-[[(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@@]34CCCN3CC(F)C4)nc3c2COC2(CCCc4ccc(F)cc42)C3)CC1
InChIInChI=1S/C30H38F2N4O3/c31-21-7-6-20-4-1-10-30(25(20)14-21)16-26-24(18-39-30)27(35-11-2-5-23(37)8-13-35)34-28(33-26)38-19-29-9-3-12-36(29)17-22(32)15-29/h6-7,14,22-23,37H,1-5,8-13,15-19H2/t22?,23?,29-,30?/m0/s1
InChIKeyXXEHVHGPMIQRCU-ITYMDRGZSA-N
MW540.66 g/mol
LogP4.23
Rot. Bonds4

About 1-[6-fluoro-2'-[[(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-fluoro-2'-[[(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 169146070) has the molecular formula C30H38F2N4O3 and a molecular weight of 540.66 g/mol. Its IUPAC name is 1-[6-fluoro-2'-[[(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-fluoro-2'-[[(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 CID169146070
Molecular FormulaC30H38F2N4O3
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC Name1-[6-fluoro-2'-[[(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@@]34CCCN3CC(F)C4)nc3c2COC2(CCCc4ccc(F)cc42)C3)CC1
InChIInChI=1S/C30H38F2N4O3/c31-21-7-6-20-4-1-10-30(25(20)14-21)16-26-24(18-39-30)27(35-11-2-5-23(37)8-13-35)34-28(33-26)38-19-29-9-3-12-36(29)17-22(32)15-29/h6-7,14,22-23,37H,1-5,8-13,15-19H2/t22?,23?,29-,30?/m0/s1
InChIKeyXXEHVHGPMIQRCU-ITYMDRGZSA-N
XLogP4.23
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-fluoro-2'-[[(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

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Related Compounds

2-fluoro-1-[(2R)-4-[(7R)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 164735296
2-fluoro-1-[(2R)-4-[(7S)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 164735382
2-fluoro-1-[(2R)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 164735391
4-[4-(dimethylamino)-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]-5-ethyl-6-fluoronaphthalen-2-ol
CID 169126335
(1R,5R,6R)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-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-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
CID 169126447
1-[6-bromo-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 169145414
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
4-(azepan-1-yl)-2-[[(2R,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'-carbonitrile
CID 169145545
1-[6-amino-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 169145547
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
1-[7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-ol
CID 169145623
1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-ol
CID 169145635

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-2'-[[(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-fluoro-2'-[[(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 169146070) is 1-[6-fluoro-2'-[[(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-fluoro-2'-[[(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-fluoro-2'-[[(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@@]34CCCN3CC(F)C4)nc3c2COC2(CCCc4ccc(F)cc42)C3)CC1.
What is the InChIKey of 1-[6-fluoro-2'-[[(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 XXEHVHGPMIQRCU-ITYMDRGZSA-N. The full InChI is InChI=1S/C30H38F2N4O3/c31-21-7-6-20-4-1-10-30(25(20)14-21)16-26-24(18-39-30)27(35-11-2-5-23(37)8-13-35)34-28(33-26)38-19-29-9-3-12-36(29)17-22(32)15-29/h6-7,14,22-23,37H,1-5,8-13,15-19H2/t22?,23?,29-,30?/m0/s1.
What are the key properties of 1-[6-fluoro-2'-[[(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-fluoro-2'-[[(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 540.66 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-2'-[[(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 169146070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).