(2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]

C22H21N3O2 — CID 1206759

IUPAC(2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
SMILESCOc1ccc2c(c1)C(C)(C)[C@]1(C=Nc3c(ccc4ncccc34)O1)N2C
InChIInChI=1S/C22H21N3O2/c1-21(2)16-12-14(26-4)7-9-18(16)25(3)22(21)13-24-20-15-6-5-11-23-17(15)8-10-19(20)27-22/h5-13H,1-4H3/t22-/m1/s1
InChIKeyNZVCJXAYMCGZOB-JOCHJYFZSA-N
MW359.43 g/mol
LogP4.46
Rot. Bonds1

About (2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]

(2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine] (PubChem CID 1206759) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine].

Molecular Properties

Compound Name(2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
PubChem CID1206759
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
SMILESCOc1ccc2c(c1)C(C)(C)[C@]1(C=Nc3c(ccc4ncccc34)O1)N2C
InChIInChI=1S/C22H21N3O2/c1-21(2)16-12-14(26-4)7-9-18(16)25(3)22(21)13-24-20-15-6-5-11-23-17(15)8-10-19(20)27-22/h5-13H,1-4H3/t22-/m1/s1
InChIKeyNZVCJXAYMCGZOB-JOCHJYFZSA-N
XLogP4.46
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 19833354
5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 14228339
9'-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 139758445
5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]
CID 14670614
(2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 6990035
8-methoxy-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 4676098
9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 14048240
5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]
CID 102307709
1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 22486103
(1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate
CID 102362832
(2R)-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2246263
(3R)-5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]
CID 6581587

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]?
The IUPAC name of (2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine] (CID 1206759) is (2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine].
What is the SMILES notation for (2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]?
The canonical SMILES for (2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine] is COc1ccc2c(c1)C(C)(C)[C@]1(C=Nc3c(ccc4ncccc34)O1)N2C.
What is the InChIKey of (2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]?
The InChIKey is NZVCJXAYMCGZOB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-21(2)16-12-14(26-4)7-9-18(16)25(3)22(21)13-24-20-15-6-5-11-23-17(15)8-10-19(20)27-22/h5-13H,1-4H3/t22-/m1/s1.
What are the key properties of (2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]?
(2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine] has a molecular weight of 359.43 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine] is sourced from PubChem (CID 1206759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).