(NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

C19H30N4O2 — CID 125027487

IUPAC(NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCCN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C19H30N4O2/c24-20-16-12-2-4-14(10-12)18(16)22-6-1-7-23(9-8-22)19-15-5-3-13(11-15)17(19)21-25/h12-15,18-19,24-25H,1-11H2/b20-16-,21-17-/t12-,13-,14-,15-,18-,19+/m0/s1
InChIKeyHMXVULFBSXELKF-JJLLEGIVSA-N
MW346.48 g/mol
LogP2.25
Rot. Bonds2

About (NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

(NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (PubChem CID 125027487) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
PubChem CID125027487
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCCN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C19H30N4O2/c24-20-16-12-2-4-14(10-12)18(16)22-6-1-7-23(9-8-22)19-15-5-3-13(11-15)17(19)21-25/h12-15,18-19,24-25H,1-11H2/b20-16-,21-17-/t12-,13-,14-,15-,18-,19+/m0/s1
InChIKeyHMXVULFBSXELKF-JJLLEGIVSA-N
XLogP2.25
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (CID 125027487) is (NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCCN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of (NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The InChIKey is HMXVULFBSXELKF-JJLLEGIVSA-N. The full InChI is InChI=1S/C19H30N4O2/c24-20-16-12-2-4-14(10-12)18(16)22-6-1-7-23(9-8-22)19-15-5-3-13(11-15)17(19)21-25/h12-15,18-19,24-25H,1-11H2/b20-16-,21-17-/t12-,13-,14-,15-,18-,19+/m0/s1.
What are the key properties of (NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
(NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine has a molecular weight of 346.48 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(1S,3R,4S)-3-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-1,4-diazepan-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is sourced from PubChem (CID 125027487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).