(4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide

C17H24N2O2 — CID 15389744

IUPAC(4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide
SMILESCCCN1CCO[C@@H]2c3cc(C(=O)NC)ccc3CC[C@H]21
InChIInChI=1S/C17H24N2O2/c1-3-8-19-9-10-21-16-14-11-13(17(20)18-2)5-4-12(14)6-7-15(16)19/h4-5,11,15-16H,3,6-10H2,1-2H3,(H,18,20)/t15-,16-/m1/s1
InChIKeyGVOGXTVYHLDSDH-HZPDHXFCSA-N
MW288.39 g/mol
LogP2.14
Rot. Bonds3

About (4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide

(4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide (PubChem CID 15389744) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide.

Molecular Properties

Compound Name(4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide
PubChem CID15389744
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide
SMILESCCCN1CCO[C@@H]2c3cc(C(=O)NC)ccc3CC[C@H]21
InChIInChI=1S/C17H24N2O2/c1-3-8-19-9-10-21-16-14-11-13(17(20)18-2)5-4-12(14)6-7-15(16)19/h4-5,11,15-16H,3,6-10H2,1-2H3,(H,18,20)/t15-,16-/m1/s1
InChIKeyGVOGXTVYHLDSDH-HZPDHXFCSA-N
XLogP2.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide?
The IUPAC name of (4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide (CID 15389744) is (4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide.
What is the SMILES notation for (4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide?
The canonical SMILES for (4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide is CCCN1CCO[C@@H]2c3cc(C(=O)NC)ccc3CC[C@H]21.
What is the InChIKey of (4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide?
The InChIKey is GVOGXTVYHLDSDH-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-8-19-9-10-21-16-14-11-13(17(20)18-2)5-4-12(14)6-7-15(16)19/h4-5,11,15-16H,3,6-10H2,1-2H3,(H,18,20)/t15-,16-/m1/s1.
What are the key properties of (4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide?
(4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide has a molecular weight of 288.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-N-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide is sourced from PubChem (CID 15389744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).