(3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C23H31FN2O2 — CID 171594380

IUPAC(3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC[C@H]1Cc2c(F)cc(C(=O)NO)cc2CN1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31FN2O2/c1-2-19-8-20-18(6-17(7-21(20)24)22(27)25-28)12-26(19)13-23-9-14-3-15(10-23)5-16(4-14)11-23/h6-7,14-16,19,28H,2-5,8-13H2,1H3,(H,25,27)/t14?,15?,16?,19-,23?/m0/s1
InChIKeyDVOGFKAREBHXFR-HAVBXNNZSA-N
MW386.51 g/mol
LogP4.30
Rot. Bonds4

About (3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

(3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 171594380) has the molecular formula C23H31FN2O2 and a molecular weight of 386.51 g/mol. Its IUPAC name is (3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name(3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID171594380
Molecular FormulaC23H31FN2O2
Molecular Weight386.51 g/mol
Exact Mass386.24
IUPAC Name(3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC[C@H]1Cc2c(F)cc(C(=O)NO)cc2CN1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31FN2O2/c1-2-19-8-20-18(6-17(7-21(20)24)22(27)25-28)12-26(19)13-23-9-14-3-15(10-23)5-16(4-14)11-23/h6-7,14-16,19,28H,2-5,8-13H2,1H3,(H,25,27)/t14?,15?,16?,19-,23?/m0/s1
InChIKeyDVOGFKAREBHXFR-HAVBXNNZSA-N
XLogP4.30
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of (3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 171594380) is (3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for (3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for (3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC[C@H]1Cc2c(F)cc(C(=O)NO)cc2CN1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is DVOGFKAREBHXFR-HAVBXNNZSA-N. The full InChI is InChI=1S/C23H31FN2O2/c1-2-19-8-20-18(6-17(7-21(20)24)22(27)25-28)12-26(19)13-23-9-14-3-15(10-23)5-16(4-14)11-23/h6-7,14-16,19,28H,2-5,8-13H2,1H3,(H,25,27)/t14?,15?,16?,19-,23?/m0/s1.
What are the key properties of (3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
(3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 386.51 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 171594380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).