N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide

C27H27FN4O2S — CID 163625608

IUPACN-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide
SMILESCOc1nccc2c1C[C@]1(c3cc(CN)ccc3F)N=C(NC(=O)c3ccccc3)SC[C@]1(C)C2
InChIInChI=1S/C27H27FN4O2S/c1-26-13-19-10-11-30-24(34-2)20(19)14-27(26,21-12-17(15-29)8-9-22(21)28)32-25(35-16-26)31-23(33)18-6-4-3-5-7-18/h3-12H,13-16,29H2,1-2H3,(H,31,32,33)/t26-,27+/m0/s1
InChIKeyHRTLEWNQBKOZDA-RRPNLBNLSA-N
MW490.60 g/mol
LogP4.22
Rot. Bonds4

About N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide

N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide (PubChem CID 163625608) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide
PubChem CID163625608
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC NameN-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide
SMILESCOc1nccc2c1C[C@]1(c3cc(CN)ccc3F)N=C(NC(=O)c3ccccc3)SC[C@]1(C)C2
InChIInChI=1S/C27H27FN4O2S/c1-26-13-19-10-11-30-24(34-2)20(19)14-27(26,21-12-17(15-29)8-9-22(21)28)32-25(35-16-26)31-23(33)18-6-4-3-5-7-18/h3-12H,13-16,29H2,1-2H3,(H,31,32,33)/t26-,27+/m0/s1
InChIKeyHRTLEWNQBKOZDA-RRPNLBNLSA-N
XLogP4.22
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide?
The IUPAC name of N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide (CID 163625608) is N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide is COc1nccc2c1C[C@]1(c3cc(CN)ccc3F)N=C(NC(=O)c3ccccc3)SC[C@]1(C)C2.
What is the InChIKey of N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide?
The InChIKey is HRTLEWNQBKOZDA-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-26-13-19-10-11-30-24(34-2)20(19)14-27(26,21-12-17(15-29)8-9-22(21)28)32-25(35-16-26)31-23(33)18-6-4-3-5-7-18/h3-12H,13-16,29H2,1-2H3,(H,31,32,33)/t26-,27+/m0/s1.
What are the key properties of N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide?
N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide has a molecular weight of 490.60 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide is sourced from PubChem (CID 163625608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).