N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide

C17H16ClNO — CID 129384381

IUPACN-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide
SMILESO=CNC[C@H]1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClNO/c18-14-8-7-13-6-5-12-3-1-2-4-15(12)17(10-19-11-20)16(13)9-14/h1-4,7-9,11,17H,5-6,10H2,(H,19,20)/t17-/m0/s1
InChIKeyJTFQLDKTGJFFOA-KRWDZBQOSA-N
MW285.77 g/mol
LogP3.32
Rot. Bonds3

About N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide

N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide (PubChem CID 129384381) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide
PubChem CID129384381
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC NameN-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide
SMILESO=CNC[C@H]1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClNO/c18-14-8-7-13-6-5-12-3-1-2-4-15(12)17(10-19-11-20)16(13)9-14/h1-4,7-9,11,17H,5-6,10H2,(H,19,20)/t17-/m0/s1
InChIKeyJTFQLDKTGJFFOA-KRWDZBQOSA-N
XLogP3.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide
CID 13472768
N-(9H-fluoren-9-ylmethyl)formamide
CID 19046662
7-chloro-2-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene
CID 102268560
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]formamide
CID 23333330
2,2,2-trifluoro-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethyl)ethanamine
CID 83985097
6-chloro-2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 142258016
5-chlorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-amine;5-chlorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol;methane
CID 159657178
1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,1-dimethylazetidin-1-ium-3-amine
CID 90475714
4-hydroxy-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethyl)butanamide
CID 21402974
6-chloro-N-(cyclopropylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 115867658
N-benzyl-2-(6-chloro-2,3-dihydro-1H-inden-1-yl)acetamide
CID 24881783
6-chloro-1-fluoro-2,3-dihydro-1H-indene
CID 84717388

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide?
The IUPAC name of N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide (CID 129384381) is N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide.
What is the SMILES notation for N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide?
The canonical SMILES for N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide is O=CNC[C@H]1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide?
The InChIKey is JTFQLDKTGJFFOA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16ClNO/c18-14-8-7-13-6-5-12-3-1-2-4-15(12)17(10-19-11-20)16(13)9-14/h1-4,7-9,11,17H,5-6,10H2,(H,19,20)/t17-/m0/s1.
What are the key properties of N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide?
N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide has a molecular weight of 285.77 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]formamide is sourced from PubChem (CID 129384381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).