(2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one

C30H32FN5O3 — CID 166585274

IUPAC(2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one
SMILESCOc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5cc6onc(C)c6cc5C)c(C)nc4N3)C2)c(F)cn1
InChIInChI=1S/C30H32FN5O3/c1-16-10-24-19(4)35-39-26(24)12-21(16)23-11-20-6-7-30(34-28(20)33-18(23)3)8-9-36(15-30)29(37)17(2)22-13-27(38-5)32-14-25(22)31/h10-14,17H,6-9,15H2,1-5H3,(H,33,34)/t17-,30+/m1/s1
InChIKeyGYCDMUIXQPPYHG-ZQHDKMAOSA-N
MW529.62 g/mol
LogP5.49
Rot. Bonds4

About (2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one

(2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one (PubChem CID 166585274) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is (2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one
PubChem CID166585274
Molecular FormulaC30H32FN5O3
Molecular Weight529.62 g/mol
Exact Mass529.25
IUPAC Name(2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one
SMILESCOc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5cc6onc(C)c6cc5C)c(C)nc4N3)C2)c(F)cn1
InChIInChI=1S/C30H32FN5O3/c1-16-10-24-19(4)35-39-26(24)12-21(16)23-11-20-6-7-30(34-28(20)33-18(23)3)8-9-36(15-30)29(37)17(2)22-13-27(38-5)32-14-25(22)31/h10-14,17H,6-9,15H2,1-5H3,(H,33,34)/t17-,30+/m1/s1
InChIKeyGYCDMUIXQPPYHG-ZQHDKMAOSA-N
XLogP5.49
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one with MolForge

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Related Compounds

1-[4-(1-isoquinolyl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 5279754
1-[4-(1-isoquinolyl)piperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 5279757
N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-fluorobenzamide
CID 58486870
N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)-2-pyridinyl]-3,5-difluoropyridine-4-carboxamide
CID 68200860
N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide
CID 68200863
4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 90395809
4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 117636804
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 117636891
N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 129214072
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide
CID 137245626
4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,9-dihydro-1H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 137245644
N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)pyrazin-2-yl]-2-fluorocyclohexa-1,5-diene-1-carboxamide
CID 144274927

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one?
The IUPAC name of (2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one (CID 166585274) is (2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one?
The canonical SMILES for (2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one is COc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5cc6onc(C)c6cc5C)c(C)nc4N3)C2)c(F)cn1.
What is the InChIKey of (2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one?
The InChIKey is GYCDMUIXQPPYHG-ZQHDKMAOSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-16-10-24-19(4)35-39-26(24)12-21(16)23-11-20-6-7-30(34-28(20)33-18(23)3)8-9-36(15-30)29(37)17(2)22-13-27(38-5)32-14-25(22)31/h10-14,17H,6-9,15H2,1-5H3,(H,33,34)/t17-,30+/m1/s1.
What are the key properties of (2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one?
(2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one has a molecular weight of 529.62 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-6-(3,5-dimethyl-1,2-benzoxazol-6-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one is sourced from PubChem (CID 166585274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).