(3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide

C26H29F2N3O2 — CID 44593716

IUPAC(3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCCN(CC1CCc2[nH]c3ccc(F)cc3c2C1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIInChI=1S/C26H29F2N3O2/c1-2-9-31(17-12-21-18(26(29)32)5-6-22(28)25(21)33-14-17)13-15-3-7-23-19(10-15)20-11-16(27)4-8-24(20)30-23/h4-6,8,11,15,17,30H,2-3,7,9-10,12-14H2,1H3,(H2,29,32)/t15?,17-/m1/s1
InChIKeyUFSULTLEIKMZQU-OMOCHNIRSA-N
MW453.53 g/mol
LogP4.37
Rot. Bonds6

About (3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide

(3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 44593716) has the molecular formula C26H29F2N3O2 and a molecular weight of 453.53 g/mol. Its IUPAC name is (3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name(3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID44593716
Molecular FormulaC26H29F2N3O2
Molecular Weight453.53 g/mol
Exact Mass453.22
IUPAC Name(3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCCN(CC1CCc2[nH]c3ccc(F)cc3c2C1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIInChI=1S/C26H29F2N3O2/c1-2-9-31(17-12-21-18(26(29)32)5-6-22(28)25(21)33-14-17)13-15-3-7-23-19(10-15)20-11-16(27)4-8-24(20)30-23/h4-6,8,11,15,17,30H,2-3,7,9-10,12-14H2,1H3,(H2,29,32)/t15?,17-/m1/s1
InChIKeyUFSULTLEIKMZQU-OMOCHNIRSA-N
XLogP4.37
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of (3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide (CID 44593716) is (3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for (3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for (3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide is CCCN(CC1CCc2[nH]c3ccc(F)cc3c2C1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1.
What is the InChIKey of (3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is UFSULTLEIKMZQU-OMOCHNIRSA-N. The full InChI is InChI=1S/C26H29F2N3O2/c1-2-9-31(17-12-21-18(26(29)32)5-6-22(28)25(21)33-14-17)13-15-3-7-23-19(10-15)20-11-16(27)4-8-24(20)30-23/h4-6,8,11,15,17,30H,2-3,7,9-10,12-14H2,1H3,(H2,29,32)/t15?,17-/m1/s1.
What are the key properties of (3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
(3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-fluoro-3-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl-propylamino]-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 44593716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).