CID 153387608

C19H19BFN5O3 — CID 153387608

IUPAC—
SMILES[B]c1cnc(/N=C/C2CCCCN(C(=O)c3ccc([N+](=O)[O-])c(F)c3)CC2)nc1
InChIInChI=1S/C19H19BFN5O3/c20-15-11-23-19(24-12-15)22-10-13-3-1-2-7-25(8-6-13)18(27)14-4-5-17(26(28)29)16(21)9-14/h4-5,9-13H,1-3,6-8H2/b22-10+
InChIKeyCROZYCUUFPDJKV-LSHDLFTRSA-N
MW395.20 g/mol
LogP2.35
Rot. Bonds4

About CID 153387608

CID 153387608 (PubChem CID 153387608) has the molecular formula C19H19BFN5O3 and a molecular weight of 395.20 g/mol.

Molecular Properties

Compound NameCID 153387608
PubChem CID153387608
Molecular FormulaC19H19BFN5O3
Molecular Weight395.20 g/mol
Exact Mass395.16
IUPAC Name—
SMILES[B]c1cnc(/N=C/C2CCCCN(C(=O)c3ccc([N+](=O)[O-])c(F)c3)CC2)nc1
InChIInChI=1S/C19H19BFN5O3/c20-15-11-23-19(24-12-15)22-10-13-3-1-2-7-25(8-6-13)18(27)14-4-5-17(26(28)29)16(21)9-14/h4-5,9-13H,1-3,6-8H2/b22-10+
InChIKeyCROZYCUUFPDJKV-LSHDLFTRSA-N
XLogP2.35
TPSA101.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677
(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62682000
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
(3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone
CID 151968069
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
N-cyclopentyl-N-ethyl-3-fluoro-4-nitrobenzamide
CID 62680746
4-(3-fluoro-4-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64680099
(4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone
CID 118144097
(4-fluoro-3-nitrophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977656

Frequently Asked Questions

What is the IUPAC name of CID 153387608?
The IUPAC name of CID 153387608 (CID 153387608) is not available.
What is the SMILES notation for CID 153387608?
The canonical SMILES for CID 153387608 is [B]c1cnc(/N=C/C2CCCCN(C(=O)c3ccc([N+](=O)[O-])c(F)c3)CC2)nc1.
What is the InChIKey of CID 153387608?
The InChIKey is CROZYCUUFPDJKV-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H19BFN5O3/c20-15-11-23-19(24-12-15)22-10-13-3-1-2-7-25(8-6-13)18(27)14-4-5-17(26(28)29)16(21)9-14/h4-5,9-13H,1-3,6-8H2/b22-10+.
What are the key properties of CID 153387608?
CID 153387608 has a molecular weight of 395.20 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153387608 is sourced from PubChem (CID 153387608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).