(1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine

C19H23F2NO2 — CID 142605813

IUPAC(1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine
SMILESCOc1ccc2c3c1O[C@H]1C3C(CCC1(F)F)[C@@H](NCC1CC1)C2
InChIInChI=1S/C19H23F2NO2/c1-23-14-5-4-11-8-13(22-9-10-2-3-10)12-6-7-19(20,21)18-16(12)15(11)17(14)24-18/h4-5,10,12-13,16,18,22H,2-3,6-9H2,1H3/t12?,13-,16?,18-/m0/s1
InChIKeyIIPQZHKFNXPHDM-MDYAWCKPSA-N
MW335.39 g/mol
LogP3.51
Rot. Bonds4

About (1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine

(1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine (PubChem CID 142605813) has the molecular formula C19H23F2NO2 and a molecular weight of 335.39 g/mol. Its IUPAC name is (1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine.

Molecular Properties

Compound Name(1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine
PubChem CID142605813
Molecular FormulaC19H23F2NO2
Molecular Weight335.39 g/mol
Exact Mass335.17
IUPAC Name(1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine
SMILESCOc1ccc2c3c1O[C@H]1C3C(CCC1(F)F)[C@@H](NCC1CC1)C2
InChIInChI=1S/C19H23F2NO2/c1-23-14-5-4-11-8-13(22-9-10-2-3-10)12-6-7-19(20,21)18-16(12)15(11)17(14)24-18/h4-5,10,12-13,16,18,22H,2-3,6-9H2,1H3/t12?,13-,16?,18-/m0/s1
InChIKeyIIPQZHKFNXPHDM-MDYAWCKPSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine with MolForge

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Related Compounds

(2R,5S,6S)-6-(cyclopropylmethylamino)-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-ol
CID 134526072
ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide
CID 142605798
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
methyl (1S,2R,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate
CID 10662273
methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate
CID 10494714
2-[[(4S,4aS,7aS,12bR)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]ethanol
CID 126538600
(1S,5R,6R)-11-methoxy-N,N-dimethyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-6-amine
CID 70834615
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-6,6-dimethyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 137467268
(1S,6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine
CID 134526188
(6S,14R)-N-(cyclobutylmethyl)-2,11-dimethoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine
CID 134526196
ethane;phenyl N-(2,11-dimethoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-6-yl)carbamate
CID 144846181

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine?
The IUPAC name of (1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine (CID 142605813) is (1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine.
What is the SMILES notation for (1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine?
The canonical SMILES for (1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine is COc1ccc2c3c1O[C@H]1C3C(CCC1(F)F)[C@@H](NCC1CC1)C2.
What is the InChIKey of (1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine?
The InChIKey is IIPQZHKFNXPHDM-MDYAWCKPSA-N. The full InChI is InChI=1S/C19H23F2NO2/c1-23-14-5-4-11-8-13(22-9-10-2-3-10)12-6-7-19(20,21)18-16(12)15(11)17(14)24-18/h4-5,10,12-13,16,18,22H,2-3,6-9H2,1H3/t12?,13-,16?,18-/m0/s1.
What are the key properties of (1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine?
(1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine has a molecular weight of 335.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine is sourced from PubChem (CID 142605813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).