(3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione

C19H20N2O3 — CID 146319520

IUPAC(3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione
SMILESC[C@]12C=CC(=O)C[C@H]1N1CC[C@@]3(C(=O)Nc4ccccc43)[C@H]1CO2
InChIInChI=1S/C19H20N2O3/c1-18-7-6-12(22)10-15(18)21-9-8-19(16(21)11-24-18)13-4-2-3-5-14(13)20-17(19)23/h2-7,15-16H,8-11H2,1H3,(H,20,23)/t15-,16-,18+,19+/m1/s1
InChIKeyBBPNQGNIWJZRTA-FPAYPSAMSA-N
MW324.38 g/mol
LogP1.64
Rot. Bonds

About (3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione

(3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione (PubChem CID 146319520) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione.

Molecular Properties

Compound Name(3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione
PubChem CID146319520
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione
SMILESC[C@]12C=CC(=O)C[C@H]1N1CC[C@@]3(C(=O)Nc4ccccc43)[C@H]1CO2
InChIInChI=1S/C19H20N2O3/c1-18-7-6-12(22)10-15(18)21-9-8-19(16(21)11-24-18)13-4-2-3-5-14(13)20-17(19)23/h2-7,15-16H,8-11H2,1H3,(H,20,23)/t15-,16-,18+,19+/m1/s1
InChIKeyBBPNQGNIWJZRTA-FPAYPSAMSA-N
XLogP1.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione?
The IUPAC name of (3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione (CID 146319520) is (3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione.
What is the SMILES notation for (3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione?
The canonical SMILES for (3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione is C[C@]12C=CC(=O)C[C@H]1N1CC[C@@]3(C(=O)Nc4ccccc43)[C@H]1CO2.
What is the InChIKey of (3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione?
The InChIKey is BBPNQGNIWJZRTA-FPAYPSAMSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-18-7-6-12(22)10-15(18)21-9-8-19(16(21)11-24-18)13-4-2-3-5-14(13)20-17(19)23/h2-7,15-16H,8-11H2,1H3,(H,20,23)/t15-,16-,18+,19+/m1/s1.
What are the key properties of (3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione?
(3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione has a molecular weight of 324.38 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,9aR)-5a-methylspiro[1,2,3a,4,9,9a-hexahydropyrrolo[2,1-c][1,4]benzoxazine-3,3'-1H-indole]-2',8-dione is sourced from PubChem (CID 146319520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).