(1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

C39H46N2O4 — CID 11527299

IUPAC(1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
SMILESCOc1ccc(N2C(=O)[C@H]3C[C@@H]4CC[C@]3(O4)[C@@H]2c2ccccc2[C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2Cc2ccccc2)cc1
InChIInChI=1S/C39H46N2O4/c1-25-14-19-32-34(22-25)44-37(40(38(32,2)3)24-26-10-6-5-7-11-26)31-13-9-8-12-30(31)35-39-21-20-29(45-39)23-33(39)36(42)41(35)27-15-17-28(43-4)18-16-27/h5-13,15-18,25,29,32-35,37H,14,19-24H2,1-4H3/t25-,29+,32-,33-,34-,35+,37+,39-/m1/s1
InChIKeySVZDSZMJHWYTNW-YCAPVMDFSA-N
MW606.81 g/mol
LogP7.84
Rot. Bonds6

About (1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

(1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one (PubChem CID 11527299) has the molecular formula C39H46N2O4 and a molecular weight of 606.81 g/mol. Its IUPAC name is (1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one.

Molecular Properties

Compound Name(1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
PubChem CID11527299
Molecular FormulaC39H46N2O4
Molecular Weight606.81 g/mol
Exact Mass606.35
IUPAC Name(1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
SMILESCOc1ccc(N2C(=O)[C@H]3C[C@@H]4CC[C@]3(O4)[C@@H]2c2ccccc2[C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2Cc2ccccc2)cc1
InChIInChI=1S/C39H46N2O4/c1-25-14-19-32-34(22-25)44-37(40(38(32,2)3)24-26-10-6-5-7-11-26)31-13-9-8-12-30(31)35-39-21-20-29(45-39)23-33(39)36(42)41(35)27-15-17-28(43-4)18-16-27/h5-13,15-18,25,29,32-35,37H,14,19-24H2,1-4H3/t25-,29+,32-,33-,34-,35+,37+,39-/m1/s1
InChIKeySVZDSZMJHWYTNW-YCAPVMDFSA-N
XLogP7.84
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one with MolForge

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Related Compounds

(8R,12S,15R,17R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 101098036
(1S,8R,15R)-8-benzyl-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134996779
(2S,4aS,7R,8aR)-3-[(2R,3S)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-naphthalen-1-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11570803
(1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134997445
[(2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-yl]oxy-trimethylsilane
CID 11712540
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077366
(2R,4R,4aR,7R,8aR)-4-fluoro-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene
CID 154574107
(1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one
CID 11143154
(3S,6R,8R,10S,11R,14S,15R)-12-benzyl-2,2,6,14-tetramethyl-9,13-dioxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
CID 11842799
(3S,6R,8R,10S,11S,12R,14R)-2,2,6-trimethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 10882333
(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991747
1-benzyl-3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenylimidazolidin-2-one
CID 3843715

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The IUPAC name of (1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one (CID 11527299) is (1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one.
What is the SMILES notation for (1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The canonical SMILES for (1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one is COc1ccc(N2C(=O)[C@H]3C[C@@H]4CC[C@]3(O4)[C@@H]2c2ccccc2[C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2Cc2ccccc2)cc1.
What is the InChIKey of (1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The InChIKey is SVZDSZMJHWYTNW-YCAPVMDFSA-N. The full InChI is InChI=1S/C39H46N2O4/c1-25-14-19-32-34(22-25)44-37(40(38(32,2)3)24-26-10-6-5-7-11-26)31-13-9-8-12-30(31)35-39-21-20-29(45-39)23-33(39)36(42)41(35)27-15-17-28(43-4)18-16-27/h5-13,15-18,25,29,32-35,37H,14,19-24H2,1-4H3/t25-,29+,32-,33-,34-,35+,37+,39-/m1/s1.
What are the key properties of (1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
(1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one has a molecular weight of 606.81 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one is sourced from PubChem (CID 11527299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).