(1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine

C23H37N — CID 170522543

IUPAC(1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine
SMILESC/C1=C/C(C(C)C)c2c(C(C)C)cc(C)c(C)c2[C@H](C)N(C)[C@@H]1C
InChIInChI=1S/C23H37N/c1-13(2)20-11-15(5)17(7)22-19(9)24(10)18(8)16(6)12-21(14(3)4)23(20)22/h11-14,18-19,21H,1-10H3/b16-12-/t18-,19+,21?/m1/s1
InChIKeyVKFUORPHJPMOIL-YNBNHABCSA-N
MW327.56 g/mol
LogP6.51
Rot. Bonds2

About (1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine

(1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine (PubChem CID 170522543) has the molecular formula C23H37N and a molecular weight of 327.56 g/mol. Its IUPAC name is (1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine.

Molecular Properties

Compound Name(1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine
PubChem CID170522543
Molecular FormulaC23H37N
Molecular Weight327.56 g/mol
Exact Mass327.29
IUPAC Name(1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine
SMILESC/C1=C/C(C(C)C)c2c(C(C)C)cc(C)c(C)c2[C@H](C)N(C)[C@@H]1C
InChIInChI=1S/C23H37N/c1-13(2)20-11-15(5)17(7)22-19(9)24(10)18(8)16(6)12-21(14(3)4)23(20)22/h11-14,18-19,21H,1-10H3/b16-12-/t18-,19+,21?/m1/s1
InChIKeyVKFUORPHJPMOIL-YNBNHABCSA-N
XLogP6.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.56
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 170522521
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6,7-dimethyl-3,4-di(propan-2-yl)-1,2-benzoxazole
CID 170416195
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine?
The IUPAC name of (1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine (CID 170522543) is (1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine.
What is the SMILES notation for (1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine?
The canonical SMILES for (1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine is C/C1=C/C(C(C)C)c2c(C(C)C)cc(C)c(C)c2[C@H](C)N(C)[C@@H]1C.
What is the InChIKey of (1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine?
The InChIKey is VKFUORPHJPMOIL-YNBNHABCSA-N. The full InChI is InChI=1S/C23H37N/c1-13(2)20-11-15(5)17(7)22-19(9)24(10)18(8)16(6)12-21(14(3)4)23(20)22/h11-14,18-19,21H,1-10H3/b16-12-/t18-,19+,21?/m1/s1.
What are the key properties of (1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine?
(1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine has a molecular weight of 327.56 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine is sourced from PubChem (CID 170522543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).