(2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine

C20H23FN4O2S — CID 155902751

IUPAC(2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine
SMILESO=S1(=O)Cc2cnc(NCC3CC3)nc2[C@H]2CN(Cc3ccccc3F)C[C@H]21
InChIInChI=1S/C20H23FN4O2S/c21-17-4-2-1-3-14(17)9-25-10-16-18(11-25)28(26,27)12-15-8-23-20(24-19(15)16)22-7-13-5-6-13/h1-4,8,13,16,18H,5-7,9-12H2,(H,22,23,24)/t16-,18+/m0/s1
InChIKeyGDCYFOLBISYYDO-FUHWJXTLSA-N
MW402.50 g/mol
LogP2.33
Rot. Bonds5

About (2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine

(2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine (PubChem CID 155902751) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is (2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine.

Molecular Properties

Compound Name(2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine
PubChem CID155902751
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name(2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine
SMILESO=S1(=O)Cc2cnc(NCC3CC3)nc2[C@H]2CN(Cc3ccccc3F)C[C@H]21
InChIInChI=1S/C20H23FN4O2S/c21-17-4-2-1-3-14(17)9-25-10-16-18(11-25)28(26,27)12-15-8-23-20(24-19(15)16)22-7-13-5-6-13/h1-4,8,13,16,18H,5-7,9-12H2,(H,22,23,24)/t16-,18+/m0/s1
InChIKeyGDCYFOLBISYYDO-FUHWJXTLSA-N
XLogP2.33
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine with MolForge

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Related Compounds

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N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
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5-chloro-N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
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CID 55081574
ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate
CID 145081526
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CID 84598096
N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62512068
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3,4-diethyl-1-[(2-fluorophenyl)methyl]pyrrolidine
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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine?
The IUPAC name of (2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine (CID 155902751) is (2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine.
What is the SMILES notation for (2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine?
The canonical SMILES for (2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine is O=S1(=O)Cc2cnc(NCC3CC3)nc2[C@H]2CN(Cc3ccccc3F)C[C@H]21.
What is the InChIKey of (2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine?
The InChIKey is GDCYFOLBISYYDO-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c21-17-4-2-1-3-14(17)9-25-10-16-18(11-25)28(26,27)12-15-8-23-20(24-19(15)16)22-7-13-5-6-13/h1-4,8,13,16,18H,5-7,9-12H2,(H,22,23,24)/t16-,18+/m0/s1.
What are the key properties of (2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine?
(2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine has a molecular weight of 402.50 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine is sourced from PubChem (CID 155902751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).