3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one

C33H32F3N5O4 — CID 175977147

IUPAC3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC6C(=O)OC6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H32F3N5O4/c1-2-20-24(35)5-4-17-10-19(42)11-22(26(17)20)28-27(36)29-23(13-37-28)30(40-9-6-21-25(15-40)45-31(21)43)39-32(38-29)44-16-33-7-3-8-41(33)14-18(34)12-33/h4-5,10-11,13,18,21,25,42H,2-3,6-9,12,14-16H2,1H3/t18-,21?,25?,33+/m1/s1
InChIKeyPQVVEHWQAOYYQR-COJNJGEOSA-N
MW619.64 g/mol
LogP5.10
Rot. Bonds6

About 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one

3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one (PubChem CID 175977147) has the molecular formula C33H32F3N5O4 and a molecular weight of 619.64 g/mol. Its IUPAC name is 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one
PubChem CID175977147
Molecular FormulaC33H32F3N5O4
Molecular Weight619.64 g/mol
Exact Mass619.24
IUPAC Name3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC6C(=O)OC6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H32F3N5O4/c1-2-20-24(35)5-4-17-10-19(42)11-22(26(17)20)28-27(36)29-23(13-37-28)30(40-9-6-21-25(15-40)45-31(21)43)39-32(38-29)44-16-33-7-3-8-41(33)14-18(34)12-33/h4-5,10-11,13,18,21,25,42H,2-3,6-9,12,14-16H2,1H3/t18-,21?,25?,33+/m1/s1
InChIKeyPQVVEHWQAOYYQR-COJNJGEOSA-N
XLogP5.10
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one with MolForge

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Related Compounds

5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 174329662
(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 167119885
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,3-oxazinan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171785925
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(oxolan-2-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175977892
4-[4-(4,4-difluoro-5-methylazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 175977220
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-4-ol
CID 167468783
(3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-sulfonamide
CID 167468980
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171767063
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(oxolan-3-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176890139
(1R,5S,6R,7S)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octane-6,7-diol
CID 175977223
4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 171767091
1-[(2R)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 171767069

Frequently Asked Questions

What is the IUPAC name of 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one?
The IUPAC name of 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one (CID 175977147) is 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one.
What is the SMILES notation for 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one?
The canonical SMILES for 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC6C(=O)OC6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one?
The InChIKey is PQVVEHWQAOYYQR-COJNJGEOSA-N. The full InChI is InChI=1S/C33H32F3N5O4/c1-2-20-24(35)5-4-17-10-19(42)11-22(26(17)20)28-27(36)29-23(13-37-28)30(40-9-6-21-25(15-40)45-31(21)43)39-32(38-29)44-16-33-7-3-8-41(33)14-18(34)12-33/h4-5,10-11,13,18,21,25,42H,2-3,6-9,12,14-16H2,1H3/t18-,21?,25?,33+/m1/s1.
What are the key properties of 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one?
3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one has a molecular weight of 619.64 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 175977147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).