(3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole

C42H41N3O2 — CID 170933694

IUPAC(3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole
SMILESCc1cc(Oc2cc(C)cc(N3c4ccccc4C(C)(C)c4cccnc43)c2)cc(C2=N[C@@]3(C)Cc4cc(C)c(C)cc4C[C@@H]3O2)c1
InChIInChI=1S/C42H41N3O2/c1-25-15-30(40-44-42(7)24-31-20-28(4)27(3)19-29(31)22-38(42)47-40)21-33(17-25)46-34-18-26(2)16-32(23-34)45-37-13-9-8-11-35(37)41(5,6)36-12-10-14-43-39(36)45/h8-21,23,38H,22,24H2,1-7H3/t38-,42-/m0/s1
InChIKeyLEGIBDYQNJWGRA-PIFUBOJPSA-N
MW619.81 g/mol
LogP9.92
Rot. Bonds4

About (3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole

(3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole (PubChem CID 170933694) has the molecular formula C42H41N3O2 and a molecular weight of 619.81 g/mol. Its IUPAC name is (3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole.

Molecular Properties

Compound Name(3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole
PubChem CID170933694
Molecular FormulaC42H41N3O2
Molecular Weight619.81 g/mol
Exact Mass619.32
IUPAC Name(3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole
SMILESCc1cc(Oc2cc(C)cc(N3c4ccccc4C(C)(C)c4cccnc43)c2)cc(C2=N[C@@]3(C)Cc4cc(C)c(C)cc4C[C@@H]3O2)c1
InChIInChI=1S/C42H41N3O2/c1-25-15-30(40-44-42(7)24-31-20-28(4)27(3)19-29(31)22-38(42)47-40)21-33(17-25)46-34-18-26(2)16-32(23-34)45-37-13-9-8-11-35(37)41(5,6)36-12-10-14-43-39(36)45/h8-21,23,38H,22,24H2,1-7H3/t38-,42-/m0/s1
InChIKeyLEGIBDYQNJWGRA-PIFUBOJPSA-N
XLogP9.92
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole with MolForge

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Related Compounds

(4R,5R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole
CID 170935378
10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
CID 118553245
(3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]phenyl]-4,4-dideuterio-6,8,9a-trimethyl-3a,9-dihydrobenzo[f][1,3]benzoxazole
CID 170934872
7-tert-butyl-10-[3-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-phenylphenoxy]-5-methylphenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
CID 170932799
(3aS,8bR)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-3a,5,6,8b-tetramethyl-4H-indeno[1,2-d][1,3]oxazole
CID 170935099
(4R)-2-[5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-2,4-dimethylphenyl]-4-cyclopentyl-4,5-dihydro-1,3-oxazole
CID 170932697
(4R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-4-(2,4-dimethylpentan-3-yl)-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170932360
(3aS,8bR)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;platinum(2+)
CID 170933758
(3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+)
CID 170933330
(4R)-2-[3-[3-(7-tert-butyl-3,5,5-trimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-4-methyl-4-propan-2-yl-5H-1,3-oxazole
CID 170935877
(4R)-2-[3-methyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole
CID 170934978
(3aR,6aS)-2-[3-pyridin-2-yl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 170935793

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole?
The IUPAC name of (3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole (CID 170933694) is (3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole.
What is the SMILES notation for (3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole?
The canonical SMILES for (3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole is Cc1cc(Oc2cc(C)cc(N3c4ccccc4C(C)(C)c4cccnc43)c2)cc(C2=N[C@@]3(C)Cc4cc(C)c(C)cc4C[C@@H]3O2)c1.
What is the InChIKey of (3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole?
The InChIKey is LEGIBDYQNJWGRA-PIFUBOJPSA-N. The full InChI is InChI=1S/C42H41N3O2/c1-25-15-30(40-44-42(7)24-31-20-28(4)27(3)19-29(31)22-38(42)47-40)21-33(17-25)46-34-18-26(2)16-32(23-34)45-37-13-9-8-11-35(37)41(5,6)36-12-10-14-43-39(36)45/h8-21,23,38H,22,24H2,1-7H3/t38-,42-/m0/s1.
What are the key properties of (3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole?
(3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole has a molecular weight of 619.81 g/mol, XLogP of 9.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-methylphenyl]-3a,6,7-trimethyl-9,9a-dihydro-4H-benzo[f][1,3]benzoxazole is sourced from PubChem (CID 170933694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).