(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

C27H35NO — CID 134996779

IUPAC(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
SMILESC[C@@H]1CCC2C(C1)O[C@H]1c3ccccc3[C@@](C)(Cc3ccccc3)CN1C2(C)C
InChIInChI=1S/C27H35NO/c1-19-14-15-23-24(16-19)29-25-21-12-8-9-13-22(21)27(4,18-28(25)26(23,2)3)17-20-10-6-5-7-11-20/h5-13,19,23-25H,14-18H2,1-4H3/t19-,23?,24?,25+,27+/m1/s1
InChIKeyXSQJNVNPXVFXDS-SMTCIYOGSA-N
MW389.58 g/mol
LogP6.11
Rot. Bonds2

About (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

(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 (PubChem CID 134996779) has the molecular formula C27H35NO and a molecular weight of 389.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134996779
Molecular FormulaC27H35NO
Molecular Weight389.58 g/mol
Exact Mass389.27
IUPAC Name(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
SMILESC[C@@H]1CCC2C(C1)O[C@H]1c3ccccc3[C@@](C)(Cc3ccccc3)CN1C2(C)C
InChIInChI=1S/C27H35NO/c1-19-14-15-23-24(16-19)29-25-21-12-8-9-13-22(21)27(4,18-28(25)26(23,2)3)17-20-10-6-5-7-11-20/h5-13,19,23-25H,14-18H2,1-4H3/t19-,23?,24?,25+,27+/m1/s1
InChIKeyXSQJNVNPXVFXDS-SMTCIYOGSA-N
XLogP6.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(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
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077359
(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 12015489
(3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098058
(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098048
(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
(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,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991747
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-2-phenylethenyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11653690
(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098050
(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]
CID 11991838

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCC2C(C1)O[C@H]1c3ccccc3[C@@](C)(Cc3ccccc3)CN1C2(C)C.
What is the InChIKey of (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?
The InChIKey is XSQJNVNPXVFXDS-SMTCIYOGSA-N. The full InChI is InChI=1S/C27H35NO/c1-19-14-15-23-24(16-19)29-25-21-12-8-9-13-22(21)27(4,18-28(25)26(23,2)3)17-20-10-6-5-7-11-20/h5-13,19,23-25H,14-18H2,1-4H3/t19-,23?,24?,25+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.58 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134996779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).