(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]

C41H52N2O — CID 98326474

IUPAC(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
SMILESCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(ccc3cc4ccccc4cc13)O2
InChIInChI=1S/C41H52N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-43-37-25-20-19-24-36(37)40(2,3)41(43)31-42-39-35-30-33-23-18-17-22-32(33)29-34(35)26-27-38(39)44-41/h17-20,22-27,29-31H,4-16,21,28H2,1-3H3/t41-/m0/s1
InChIKeyCZTBWMCKZGQGNS-RWYGWLOXSA-N
MW588.88 g/mol
LogP12.06
Rot. Bonds15

About (2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]

(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine] (PubChem CID 98326474) has the molecular formula C41H52N2O and a molecular weight of 588.88 g/mol. Its IUPAC name is (2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine].

Molecular Properties

Compound Name(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
PubChem CID98326474
Molecular FormulaC41H52N2O
Molecular Weight588.88 g/mol
Exact Mass588.41
IUPAC Name(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
SMILESCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(ccc3cc4ccccc4cc13)O2
InChIInChI=1S/C41H52N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-43-37-25-20-19-24-36(37)40(2,3)41(43)31-42-39-35-30-33-23-18-17-22-32(33)29-34(35)26-27-38(39)44-41/h17-20,22-27,29-31H,4-16,21,28H2,1-3H3/t41-/m0/s1
InChIKeyCZTBWMCKZGQGNS-RWYGWLOXSA-N
XLogP12.06
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine] with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2246263
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate
CID 58912271
1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 22372946
1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 22372939
1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole]
CID 101120233
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate
CID 102089245
2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate
CID 14618270
8-methoxy-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 4676098
1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 139835024
(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate
CID 101336818
1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate
CID 58309304
1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 18622933

Frequently Asked Questions

What is the IUPAC name of (2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]?
The IUPAC name of (2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine] (CID 98326474) is (2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine].
What is the SMILES notation for (2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]?
The canonical SMILES for (2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine] is CCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(ccc3cc4ccccc4cc13)O2.
What is the InChIKey of (2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]?
The InChIKey is CZTBWMCKZGQGNS-RWYGWLOXSA-N. The full InChI is InChI=1S/C41H52N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-43-37-25-20-19-24-36(37)40(2,3)41(43)31-42-39-35-30-33-23-18-17-22-32(33)29-34(35)26-27-38(39)44-41/h17-20,22-27,29-31H,4-16,21,28H2,1-3H3/t41-/m0/s1.
What are the key properties of (2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]?
(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine] has a molecular weight of 588.88 g/mol, XLogP of 12.06, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine] is sourced from PubChem (CID 98326474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).